(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

C13H15ClFNO3 — CID 134706937

IUPAC(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccc(F)c(Cl)c2)CC[C@H]1O
InChIInChI=1S/C13H15ClFNO3/c14-10-5-8(1-2-11(10)15)6-16-4-3-12(17)9(7-16)13(18)19/h1-2,5,9,12,17H,3-4,6-7H2,(H,18,19)/t9-,12+/m0/s1
InChIKeyHZWQDKAXBDUMRH-JOYOIKCWSA-N
MW287.72 g/mol
LogP1.75
Rot. Bonds3

About (3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 134706937) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is (3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID134706937
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccc(F)c(Cl)c2)CC[C@H]1O
InChIInChI=1S/C13H15ClFNO3/c14-10-5-8(1-2-11(10)15)6-16-4-3-12(17)9(7-16)13(18)19/h1-2,5,9,12,17H,3-4,6-7H2,(H,18,19)/t9-,12+/m0/s1
InChIKeyHZWQDKAXBDUMRH-JOYOIKCWSA-N
XLogP1.75
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 81155927
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918627
3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid
CID 81155931
2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 68847048
1-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]piperidin-4-ol
CID 70735974
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid
CID 114278671
(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135108811
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-amine
CID 24904788
(3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine
CID 118785716
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953992

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (CID 134706937) is (3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is O=C(O)[C@H]1CN(Cc2ccc(F)c(Cl)c2)CC[C@H]1O.
What is the InChIKey of (3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is HZWQDKAXBDUMRH-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c14-10-5-8(1-2-11(10)15)6-16-4-3-12(17)9(7-16)13(18)19/h1-2,5,9,12,17H,3-4,6-7H2,(H,18,19)/t9-,12+/m0/s1.
What are the key properties of (3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 287.72 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 134706937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).