3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid

C31H38BF3N2O8 — CID 131739923

IUPAC3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1c(CC(NC(=O)Cc2ccc(CN)cc2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37BN2O6.C2HF3O2/c1-28(2)20-14-22(28)29(3)23(15-20)37-30(38-29)24(13-19-6-5-7-21(27(34)35)26(19)36-4)32-25(33)12-17-8-10-18(16-31)11-9-17;3-2(4,5)1(6)7/h5-11,20,22-24H,12-16,31H2,1-4H3,(H,32,33)(H,34,35);(H,6,7)
InChIKeyZKDDDPONRUIJIH-UHFFFAOYSA-N
MW634.46 g/mol
LogP4.02
Rot. Bonds9

About 3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid

3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 131739923) has the molecular formula C31H38BF3N2O8 and a molecular weight of 634.46 g/mol. Its IUPAC name is 3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID131739923
Molecular FormulaC31H38BF3N2O8
Molecular Weight634.46 g/mol
Exact Mass634.27
IUPAC Name3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1c(CC(NC(=O)Cc2ccc(CN)cc2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37BN2O6.C2HF3O2/c1-28(2)20-14-22(28)29(3)23(15-20)37-30(38-29)24(13-19-6-5-7-21(27(34)35)26(19)36-4)32-25(33)12-17-8-10-18(16-31)11-9-17;3-2(4,5)1(6)7/h5-11,20,22-24H,12-16,31H2,1-4H3,(H,32,33)(H,34,35);(H,6,7)
InChIKeyZKDDDPONRUIJIH-UHFFFAOYSA-N
XLogP4.02
TPSA157.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.46
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid (CID 131739923) is 3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid is COc1c(CC(NC(=O)Cc2ccc(CN)cc2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZKDDDPONRUIJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BN2O6.C2HF3O2/c1-28(2)20-14-22(28)29(3)23(15-20)37-30(38-29)24(13-19-6-5-7-21(27(34)35)26(19)36-4)32-25(33)12-17-8-10-18(16-31)11-9-17;3-2(4,5)1(6)7/h5-11,20,22-24H,12-16,31H2,1-4H3,(H,32,33)(H,34,35);(H,6,7).
What are the key properties of 3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid?
3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 634.46 g/mol, XLogP of 4.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131739923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).