(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid

C13H14F2N2O3 — CID 28512909

IUPAC(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H14F2N2O3/c14-10-4-3-9(6-11(10)15)16-13(20)17-5-1-2-8(7-17)12(18)19/h3-4,6,8H,1-2,5,7H2,(H,16,20)(H,18,19)/t8-/m0/s1
InChIKeyKCYJXTMSAIMGPK-QMMMGPOBSA-N
MW284.26 g/mol
LogP2.29
Rot. Bonds2

About (3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid

(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 28512909) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is (3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID28512909
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H14F2N2O3/c14-10-4-3-9(6-11(10)15)16-13(20)17-5-1-2-8(7-17)12(18)19/h3-4,6,8H,1-2,5,7H2,(H,16,20)(H,18,19)/t8-/m0/s1
InChIKeyKCYJXTMSAIMGPK-QMMMGPOBSA-N
XLogP2.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
N-(3,4-difluorophenyl)-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 146121673
(3R)-1-[(3,5-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120122
(3R)-1-[(2,4,5-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121037
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
(3S)-1-[(3,5-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125485
(3S)-3-acetamido-N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 96559490
1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323
(3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81119479
1-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61185440
N-(3,4-difluorophenyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 146127673
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid (CID 28512909) is (3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of (3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is KCYJXTMSAIMGPK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c14-10-4-3-9(6-11(10)15)16-13(20)17-5-1-2-8(7-17)12(18)19/h3-4,6,8H,1-2,5,7H2,(H,16,20)(H,18,19)/t8-/m0/s1.
What are the key properties of (3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 284.26 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 28512909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).