4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid

C11H15NO4 — CID 167728871

IUPAC4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid
SMILESC=CCOC(=O)NC12CC(C1)C(C(=O)O)C2
InChIInChI=1S/C11H15NO4/c1-2-3-16-10(15)12-11-4-7(5-11)8(6-11)9(13)14/h2,7-8H,1,3-6H2,(H,12,15)(H,13,14)
InChIKeyMGIHFTGBBODYSD-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.15
Rot. Bonds4

About 4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid

4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid (PubChem CID 167728871) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid.

Molecular Properties

Compound Name4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid
PubChem CID167728871
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid
SMILESC=CCOC(=O)NC12CC(C1)C(C(=O)O)C2
InChIInChI=1S/C11H15NO4/c1-2-3-16-10(15)12-11-4-7(5-11)8(6-11)9(13)14/h2,7-8H,1,3-6H2,(H,12,15)(H,13,14)
InChIKeyMGIHFTGBBODYSD-UHFFFAOYSA-N
XLogP1.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-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

Related Compounds

4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid
CID 135391083
(1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 167734768
cis-(1R,3S)-3-(prop-2-enoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 106320412
cis-(1S,2R)-3-oxo-2-prop-2-enoxycarbonylcyclopentane-1-carboxylic acid
CID 139699207
prop-2-enyl N-sulfanylcarbamate
CID 90994311
3-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952306
prop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate
CID 91597791
prop-2-enyl N-cyclohexylcarbamate
CID 11126927
(2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid
CID 178194587
prop-2-enyl N-(cyclohexylmethyl)carbamate
CID 137320456
4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952596
2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid
CID 167720188

Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid?
The IUPAC name of 4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid (CID 167728871) is 4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid.
What is the SMILES notation for 4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid?
The canonical SMILES for 4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid is C=CCOC(=O)NC12CC(C1)C(C(=O)O)C2.
What is the InChIKey of 4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid?
The InChIKey is MGIHFTGBBODYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-3-16-10(15)12-11-4-7(5-11)8(6-11)9(13)14/h2,7-8H,1,3-6H2,(H,12,15)(H,13,14).
What are the key properties of 4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid?
4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid has a molecular weight of 225.24 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid is sourced from PubChem (CID 167728871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).