methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate

C15H17NO4 — CID 134979941

IUPACmethyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC=C[C@@H]1NC(=O)Oc1ccccc1
InChIInChI=1S/C15H17NO4/c1-19-14(17)12-9-5-6-10-13(12)16-15(18)20-11-7-3-2-4-8-11/h2-4,6-8,10,12-13H,5,9H2,1H3,(H,16,18)/t12-,13+/m1/s1
InChIKeyHBHWFXTZCJWRPR-OLZOCXBDSA-N
MW275.30 g/mol
LogP2.28
Rot. Bonds3

About methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate

methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate (PubChem CID 134979941) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate
PubChem CID134979941
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC=C[C@@H]1NC(=O)Oc1ccccc1
InChIInChI=1S/C15H17NO4/c1-19-14(17)12-9-5-6-10-13(12)16-15(18)20-11-7-3-2-4-8-11/h2-4,6-8,10,12-13H,5,9H2,1H3,(H,16,18)/t12-,13+/m1/s1
InChIKeyHBHWFXTZCJWRPR-OLZOCXBDSA-N
XLogP2.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-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

Related Compounds

ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 164669959
benzene;phenyl N-cyclopropylcarbamate
CID 171499901
benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate
CID 10980580
(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 10498932
phenyl N-cyclopentylcarbamate
CID 12791466
dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate
CID 134992131
phenyl N-cyclooctylcarbamate
CID 60636968
methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 20614151
phenyl N-(oxan-4-yl)carbamate
CID 61067434
phenyl N-(3,4-dimethylcyclohexyl)carbamate
CID 64747807
phenyl N-[1-(cyclopropylamino)-1-oxopropan-2-yl]carbamate
CID 113408177
methyl 2-trimethylsilylcyclohex-3-ene-1-carboxylate
CID 12726625

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate (CID 134979941) is methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CCC=C[C@@H]1NC(=O)Oc1ccccc1.
What is the InChIKey of methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
The InChIKey is HBHWFXTZCJWRPR-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-14(17)12-9-5-6-10-13(12)16-15(18)20-11-7-3-2-4-8-11/h2-4,6-8,10,12-13H,5,9H2,1H3,(H,16,18)/t12-,13+/m1/s1.
What are the key properties of methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134979941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).