tert-butyl (3R)-3-[[(2R)-4-(2-aminoethyl)-7-ethyl-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C27H42N4O5 — CID 58376479

About tert-butyl (3R)-3-[[(2R)-4-(2-aminoethyl)-7-ethyl-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(2R)-4-(2-aminoethyl)-7-ethyl-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 58376479) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2R)-4-(2-aminoethyl)-7-ethyl-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[(2R)-4-(2-aminoethyl)-7-ethyl-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 58376479
• Molecular Formula: C27H42N4O5
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.32
• IUPAC Name: tert-butyl (3R)-3-[[(2R)-4-(2-aminoethyl)-7-ethyl-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: CCc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)N(CCN)C(=O)[C@@H](C)O2
• InChI: InChI=1S/C27H42N4O5/c1-8-19-14-23-22(30(13-11-28)24(32)18(4)35-23)15-21(19)25(33)31(17(2)3)20-10-9-12-29(16-20)26(34)36-27(5,6)7/h14-15,17-18,20H,8-13,16,28H2,1-7H3/t18-,20-/m1/s1
• InChIKey: MKHCTNYATMMCLA-UYAOXDASSA-N
• XLogP: 3.57
• TPSA: 105.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2R)-4-(2-aminoethyl)-7-ethyl-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[(2R)-4-(2-aminoethyl)-7-ethyl-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 58376479) is tert-butyl (3R)-3-[[(2R)-4-(2-aminoethyl)-7-ethyl-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[(2R)-4-(2-aminoethyl)-7-ethyl-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[(2R)-4-(2-aminoethyl)-7-ethyl-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CCc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)N(CCN)C(=O)[C@@H](C)O2.

What is the InChIKey of tert-butyl (3R)-3-[[(2R)-4-(2-aminoethyl)-7-ethyl-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is MKHCTNYATMMCLA-UYAOXDASSA-N. The full InChI is InChI=1S/C27H42N4O5/c1-8-19-14-23-22(30(13-11-28)24(32)18(4)35-23)15-21(19)25(33)31(17(2)3)20-10-9-12-29(16-20)26(34)36-27(5,6)7/h14-15,17-18,20H,8-13,16,28H2,1-7H3/t18-,20-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[(2R)-4-(2-aminoethyl)-7-ethyl-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[(2R)-4-(2-aminoethyl)-7-ethyl-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 502.66 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[(2R)-4-(2-aminoethyl)-7-ethyl-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58376479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).