(1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid

C14H16ClNO3 — CID 166267737

IUPAC(1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=C[C@@H](NCc2cccc(Cl)c2O)C1
InChIInChI=1S/C14H16ClNO3/c15-12-6-2-4-10(13(12)17)8-16-11-5-1-3-9(7-11)14(18)19/h1-2,4-6,9,11,16-17H,3,7-8H2,(H,18,19)/t9-,11-/m1/s1
InChIKeyDLYVDCZEVQDPRO-MWLCHTKSSA-N
MW281.74 g/mol
LogP2.55
Rot. Bonds4

About (1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid

(1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 166267737) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is (1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid
PubChem CID166267737
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name(1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=C[C@@H](NCc2cccc(Cl)c2O)C1
InChIInChI=1S/C14H16ClNO3/c15-12-6-2-4-10(13(12)17)8-16-11-5-1-3-9(7-11)14(18)19/h1-2,4-6,9,11,16-17H,3,7-8H2,(H,18,19)/t9-,11-/m1/s1
InChIKeyDLYVDCZEVQDPRO-MWLCHTKSSA-N
XLogP2.55
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115908319
2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol
CID 112606991
(1R,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 165466319
2-chloro-6-[[(2-hydroxycyclopentyl)amino]methyl]phenol
CID 115907651
2-chloro-6-[[(3,4-dimethylcyclohexyl)amino]methyl]phenol
CID 112606932
2-chloro-6-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]phenol
CID 113352464
4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 114489051
(1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid
CID 12890861
2-chloro-6-[[(3-methylcyclohexyl)amino]methyl]phenol
CID 112554031
2-chloro-6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]phenol
CID 115924196
2-chloro-6-(methylaminomethyl)phenol;hydrochloride
CID 135396200
1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea
CID 164642129

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid (CID 166267737) is (1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@@H]1CC=C[C@@H](NCc2cccc(Cl)c2O)C1.
What is the InChIKey of (1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DLYVDCZEVQDPRO-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-12-6-2-4-10(13(12)17)8-16-11-5-1-3-9(7-11)14(18)19/h1-2,4-6,9,11,16-17H,3,7-8H2,(H,18,19)/t9-,11-/m1/s1.
What are the key properties of (1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid?
(1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 166267737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).