(1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid

C15H17NO4 — CID 167725622

IUPAC(1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(N[C@@H]1C=CC[C@H](C(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c17-14(18)12-7-4-8-13(9-12)16-15(19)20-10-11-5-2-1-3-6-11/h1-6,8,12-13H,7,9-10H2,(H,16,19)(H,17,18)/t12-,13+/m0/s1
InChIKeyZAJDSNRFILKWCD-QWHCGFSZSA-N
MW275.30 g/mol
LogP2.33
Rot. Bonds4

About (1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid

(1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid (PubChem CID 167725622) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
PubChem CID167725622
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(N[C@@H]1C=CC[C@H](C(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c17-14(18)12-7-4-8-13(9-12)16-15(19)20-10-11-5-2-1-3-6-11/h1-6,8,12-13H,7,9-10H2,(H,16,19)(H,17,18)/t12-,13+/m0/s1
InChIKeyZAJDSNRFILKWCD-QWHCGFSZSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 165466319
benzyl N-[(1S)-cyclohex-2-en-1-yl]carbamate
CID 129365778
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-(3-bicyclo[3.3.1]non-6-enyl)carbamate
CID 66772107
(1S,6S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 7157276
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate
CID 138979495
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate
CID 11356711

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid (CID 167725622) is (1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid is O=C(N[C@@H]1C=CC[C@H](C(=O)O)C1)OCc1ccccc1.
What is the InChIKey of (1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZAJDSNRFILKWCD-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H17NO4/c17-14(18)12-7-4-8-13(9-12)16-15(19)20-10-11-5-2-1-3-6-11/h1-6,8,12-13H,7,9-10H2,(H,16,19)(H,17,18)/t12-,13+/m0/s1.
What are the key properties of (1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid?
(1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 167725622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).