(6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid

C12H16ClNO3 — CID 155205883

IUPAC(6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid
SMILESCO[C@@H](CCCCC(=O)O)c1cc(Cl)ccn1
InChIInChI=1S/C12H16ClNO3/c1-17-11(4-2-3-5-12(15)16)10-8-9(13)6-7-14-10/h6-8,11H,2-5H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyWWQYPYUOSGRPIR-NSHDSACASA-N
MW257.72 g/mol
LogP3.07
Rot. Bonds7

About (6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid

(6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid (PubChem CID 155205883) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is (6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid.

Molecular Properties

Compound Name(6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid
PubChem CID155205883
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name(6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid
SMILESCO[C@@H](CCCCC(=O)O)c1cc(Cl)ccn1
InChIInChI=1S/C12H16ClNO3/c1-17-11(4-2-3-5-12(15)16)10-8-9(13)6-7-14-10/h6-8,11H,2-5H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyWWQYPYUOSGRPIR-NSHDSACASA-N
XLogP3.07
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one
CID 155205393
methyl 3-(4-chloro-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171863547
[(1R)-1-(4-chloro-2-pyridinyl)ethyl] acetate
CID 101372660
6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid
CID 43447011
1,5-bis(4-chlorophenyl)-1,5-bis(4-chloro-2-pyridinyl)pentan-3-one
CID 175279063
methyl 5-[(4-chloro-2-pyridinyl)amino]pentanoate
CID 162756339
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
3-(4-chloro-2-pyridinyl)-2-methylpropanoic acid
CID 115009281
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
5-amino-5-(2,5-dichlorophenyl)pentanoic acid
CID 43344691
7-[(2-methoxycarbonyl-4-pyridinyl)amino]heptanoic acid
CID 66290880
9-ethyl-12-methoxy-12-oxododecanoic acid
CID 154345459

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid?
The IUPAC name of (6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid (CID 155205883) is (6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid.
What is the SMILES notation for (6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid?
The canonical SMILES for (6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid is CO[C@@H](CCCCC(=O)O)c1cc(Cl)ccn1.
What is the InChIKey of (6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid?
The InChIKey is WWQYPYUOSGRPIR-NSHDSACASA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-17-11(4-2-3-5-12(15)16)10-8-9(13)6-7-14-10/h6-8,11H,2-5H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid?
(6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid has a molecular weight of 257.72 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid is sourced from PubChem (CID 155205883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).