(2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid

C13H16ClNO4 — CID 50955470

IUPAC(2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CCN1Cc1cc(Cl)ccc1O
InChIInChI=1S/C13H16ClNO4/c14-9-1-2-12(17)8(5-9)7-15-4-3-10(16)6-11(15)13(18)19/h1-2,5,10-11,16-17H,3-4,6-7H2,(H,18,19)/t10-,11+/m0/s1
InChIKeyGFQDQIKEOSJQOQ-WDEREUQCSA-N
MW285.73 g/mol
LogP1.46
Rot. Bonds3

About (2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid

(2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid (PubChem CID 50955470) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is (2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
PubChem CID50955470
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name(2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CCN1Cc1cc(Cl)ccc1O
InChIInChI=1S/C13H16ClNO4/c14-9-1-2-12(17)8(5-9)7-15-4-3-10(16)6-11(15)13(18)19/h1-2,5,10-11,16-17H,3-4,6-7H2,(H,18,19)/t10-,11+/m0/s1
InChIKeyGFQDQIKEOSJQOQ-WDEREUQCSA-N
XLogP1.46
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,5-dichlorophenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426468
1-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351539
1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114851059
(2R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
CID 50981156
(2R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
CID 50970711
1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071786
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol
CID 82982483
(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 119914283
(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid
CID 50949555
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate
CID 133118121

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid (CID 50955470) is (2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid is O=C(O)[C@H]1C[C@@H](O)CCN1Cc1cc(Cl)ccc1O.
What is the InChIKey of (2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid?
The InChIKey is GFQDQIKEOSJQOQ-WDEREUQCSA-N. The full InChI is InChI=1S/C13H16ClNO4/c14-9-1-2-12(17)8(5-9)7-15-4-3-10(16)6-11(15)13(18)19/h1-2,5,10-11,16-17H,3-4,6-7H2,(H,18,19)/t10-,11+/m0/s1.
What are the key properties of (2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid?
(2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid has a molecular weight of 285.73 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid is sourced from PubChem (CID 50955470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).