(3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid

C13H13F3N2O3 — CID 81119479

IUPAC(3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Nc2c(F)cc(F)cc2F)C1
InChIInChI=1S/C13H13F3N2O3/c14-8-4-9(15)11(10(16)5-8)17-13(21)18-3-1-2-7(6-18)12(19)20/h4-5,7H,1-3,6H2,(H,17,21)(H,19,20)/t7-/m0/s1
InChIKeyRXKFTBYGEKQYBD-ZETCQYMHSA-N
MW302.25 g/mol
LogP2.43
Rot. Bonds2

About (3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid

(3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 81119479) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is (3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID81119479
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name(3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Nc2c(F)cc(F)cc2F)C1
InChIInChI=1S/C13H13F3N2O3/c14-8-4-9(15)11(10(16)5-8)17-13(21)18-3-1-2-7(6-18)12(19)20/h4-5,7H,1-3,6H2,(H,17,21)(H,19,20)/t7-/m0/s1
InChIKeyRXKFTBYGEKQYBD-ZETCQYMHSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43347865
(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
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512909
1-[(2-bromo-6-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 107601918
(3R)-1-[(2,4,6-tribromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127096
(3R)-1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512627
1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43168350
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318320
(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120967
1-[(2-bromo-4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318584
1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122015773

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid (CID 81119479) is (3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)Nc2c(F)cc(F)cc2F)C1.
What is the InChIKey of (3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is RXKFTBYGEKQYBD-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c14-8-4-9(15)11(10(16)5-8)17-13(21)18-3-1-2-7(6-18)12(19)20/h4-5,7H,1-3,6H2,(H,17,21)(H,19,20)/t7-/m0/s1.
What are the key properties of (3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81119479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).