(1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid

C11H17NO5 — CID 167734768

IUPAC(1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESC=CCOC(=O)N[C@@H]1C[C@H](O)CC[C@@H]1C(=O)O
InChIInChI=1S/C11H17NO5/c1-2-5-17-11(16)12-9-6-7(13)3-4-8(9)10(14)15/h2,7-9,13H,1,3-6H2,(H,12,16)(H,14,15)/t7-,8+,9-/m1/s1
InChIKeyAGPCHPNWVCBQJH-HRDYMLBCSA-N
MW243.26 g/mol
LogP0.51
Rot. Bonds4

About (1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid

(1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 167734768) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid
PubChem CID167734768
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESC=CCOC(=O)N[C@@H]1C[C@H](O)CC[C@@H]1C(=O)O
InChIInChI=1S/C11H17NO5/c1-2-5-17-11(16)12-9-6-7(13)3-4-8(9)10(14)15/h2,7-9,13H,1,3-6H2,(H,12,16)(H,14,15)/t7-,8+,9-/m1/s1
InChIKeyAGPCHPNWVCBQJH-HRDYMLBCSA-N
XLogP0.51
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-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,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid (CID 167734768) is (1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid is C=CCOC(=O)N[C@@H]1C[C@H](O)CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is AGPCHPNWVCBQJH-HRDYMLBCSA-N. The full InChI is InChI=1S/C11H17NO5/c1-2-5-17-11(16)12-9-6-7(13)3-4-8(9)10(14)15/h2,7-9,13H,1,3-6H2,(H,12,16)(H,14,15)/t7-,8+,9-/m1/s1.
What are the key properties of (1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid?
(1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-hydroxy-2-(prop-2-enoxycarbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167734768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).