tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

C109H141N9O13 — CID 158725036

About tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid (PubChem CID 158725036) has the molecular formula C109H141N9O13 and a molecular weight of 1785.38 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
• PubChem CID: 158725036
• Molecular Formula: C109H141N9O13
• Molecular Weight: 1785.38 g/mol
• Exact Mass: 1784.06
• IUPAC Name: tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCCN.CCC/C=C1\c2ccccc2CCc2ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc21.CCCC=C1c2ccccc2CCc2ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc21.CCCC=C1c2ccccc2CCc2ccc(C(=O)O)cc21.CN(C)CC/C=C1/c2ccccc2CCc2ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C28H37N3O3.2C27H34N2O3.C20H20O2.C7H16N2O2/c1-28(2,3)34-27(33)30-17-16-29-26(32)22-15-14-21-13-12-20-9-6-7-10-23(20)24(25(21)19-22)11-8-18-31(4)5;2*1-5-6-10-23-22-11-8-7-9-19(22)12-13-20-14-15-21(18-24(20)23)25(30)28-16-17-29-26(31)32-27(2,3)4;1-2-3-7-18-17-8-5-4-6-14(17)9-10-15-11-12-16(20(21)22)13-19(15)18;1-7(2,3)11-6(10)9-5-4-8/h6-7,9-11,14-15,19H,8,12-13,16-18H2,1-5H3,(H,29,32)(H,30,33);2*7-11,14-15,18H,5-6,12-13,16-17H2,1-4H3,(H,28,30)(H,29,31);4-8,11-13H,2-3,9-10H2,1H3,(H,21,22);4-5,8H2,1-3H3,(H,9,10)/b24-11-;23-10+
• InChIKey: IKJXYMCVZJVQKH-IGEFVDMQSA-N
• XLogP: 20.15
• TPSA: 307.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1785.38
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?

The IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid (CID 158725036) is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid.

What is the SMILES notation for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?

The canonical SMILES for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid is CC(C)(C)OC(=O)NCCN.CCC/C=C1\c2ccccc2CCc2ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc21.CCCC=C1c2ccccc2CCc2ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc21.CCCC=C1c2ccccc2CCc2ccc(C(=O)O)cc21.CN(C)CC/C=C1/c2ccccc2CCc2ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc21.

What is the InChIKey of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?

The InChIKey is IKJXYMCVZJVQKH-IGEFVDMQSA-N. The full InChI is InChI=1S/C28H37N3O3.2C27H34N2O3.C20H20O2.C7H16N2O2/c1-28(2,3)34-27(33)30-17-16-29-26(32)22-15-14-21-13-12-20-9-6-7-10-23(20)24(25(21)19-22)11-8-18-31(4)5;2*1-5-6-10-23-22-11-8-7-9-19(22)12-13-20-14-15-21(18-24(20)23)25(30)28-16-17-29-26(31)32-27(2,3)4;1-2-3-7-18-17-8-5-4-6-14(17)9-10-15-11-12-16(20(21)22)13-19(15)18;1-7(2,3)11-6(10)9-5-4-8/h6-7,9-11,14-15,19H,8,12-13,16-18H2,1-5H3,(H,29,32)(H,30,33);2*7-11,14-15,18H,5-6,12-13,16-17H2,1-4H3,(H,28,30)(H,29,31);4-8,11-13H,2-3,9-10H2,1H3,(H,21,22);4-5,8H2,1-3H3,(H,9,10)/b24-11-;23-10+;;;.

What are the key properties of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid has a molecular weight of 1785.38 g/mol, XLogP of 20.15, 24 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid is sourced from PubChem (CID 158725036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).