(1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid

C17H19NO7 — CID 10309467

IUPAC(1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCOc1ccc(C(=O)OCOC(=O)[C@]2(N)CC[C@H]3[C@H](C(=O)O)[C@H]32)cc1
InChIInChI=1S/C17H19NO7/c1-23-10-4-2-9(3-5-10)15(21)24-8-25-16(22)17(18)7-6-11-12(13(11)17)14(19)20/h2-5,11-13H,6-8,18H2,1H3,(H,19,20)/t11-,12-,13-,17-/m0/s1
InChIKeyIYWDVMVZOSXHQU-MRHIQRDNSA-N
MW349.34 g/mol
LogP0.79
Rot. Bonds6

About (1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid

(1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 10309467) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is (1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID10309467
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name(1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCOc1ccc(C(=O)OCOC(=O)[C@]2(N)CC[C@H]3[C@H](C(=O)O)[C@H]32)cc1
InChIInChI=1S/C17H19NO7/c1-23-10-4-2-9(3-5-10)15(21)24-8-25-16(22)17(18)7-6-11-12(13(11)17)14(19)20/h2-5,11-13H,6-8,18H2,1H3,(H,19,20)/t11-,12-,13-,17-/m0/s1
InChIKeyIYWDVMVZOSXHQU-MRHIQRDNSA-N
XLogP0.79
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid (CID 10309467) is (1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid is COc1ccc(C(=O)OCOC(=O)[C@]2(N)CC[C@H]3[C@H](C(=O)O)[C@H]32)cc1.
What is the InChIKey of (1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is IYWDVMVZOSXHQU-MRHIQRDNSA-N. The full InChI is InChI=1S/C17H19NO7/c1-23-10-4-2-9(3-5-10)15(21)24-8-25-16(22)17(18)7-6-11-12(13(11)17)14(19)20/h2-5,11-13H,6-8,18H2,1H3,(H,19,20)/t11-,12-,13-,17-/m0/s1.
What are the key properties of (1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 349.34 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S)-2-amino-2-[(4-methoxybenzoyl)oxymethoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 10309467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).