ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate

C11H18N2O4 — CID 175674417

IUPACethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](O)[C@H](NC(C)=O)[C@@H](N)C1
InChIInChI=1S/C11H18N2O4/c1-3-17-11(16)7-4-8(12)10(9(15)5-7)13-6(2)14/h5,8-10,15H,3-4,12H2,1-2H3,(H,13,14)/t8-,9-,10+/m0/s1
InChIKeyZMPNPIVRPAPPQU-LPEHRKFASA-N
MW242.27 g/mol
LogP-0.93
Rot. Bonds3

About ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate

ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate (PubChem CID 175674417) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
PubChem CID175674417
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nameethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](O)[C@H](NC(C)=O)[C@@H](N)C1
InChIInChI=1S/C11H18N2O4/c1-3-17-11(16)7-4-8(12)10(9(15)5-7)13-6(2)14/h5,8-10,15H,3-4,12H2,1-2H3,(H,13,14)/t8-,9-,10+/m0/s1
InChIKeyZMPNPIVRPAPPQU-LPEHRKFASA-N
XLogP-0.93
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate 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 ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate (CID 175674417) is ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@H](O)[C@H](NC(C)=O)[C@@H](N)C1.
What is the InChIKey of ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate?
The InChIKey is ZMPNPIVRPAPPQU-LPEHRKFASA-N. The full InChI is InChI=1S/C11H18N2O4/c1-3-17-11(16)7-4-8(12)10(9(15)5-7)13-6(2)14/h5,8-10,15H,3-4,12H2,1-2H3,(H,13,14)/t8-,9-,10+/m0/s1.
What are the key properties of ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate?
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate has a molecular weight of 242.27 g/mol, XLogP of -0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 175674417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).