(3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid

C9H14F2N2O3 — CID 175043057

IUPAC(3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid
SMILESO=C(NCC(F)F)[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C9H14F2N2O3/c10-7(11)4-12-8(14)6-2-1-3-13(5-6)9(15)16/h6-7H,1-5H2,(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyOKPOMDJKEMDAIH-LURJTMIESA-N
MW236.22 g/mol
LogP0.76
Rot. Bonds3

About (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid

(3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid (PubChem CID 175043057) has the molecular formula C9H14F2N2O3 and a molecular weight of 236.22 g/mol. Its IUPAC name is (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid
PubChem CID175043057
Molecular FormulaC9H14F2N2O3
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC Name(3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid
SMILESO=C(NCC(F)F)[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C9H14F2N2O3/c10-7(11)4-12-8(14)6-2-1-3-13(5-6)9(15)16/h6-7H,1-5H2,(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyOKPOMDJKEMDAIH-LURJTMIESA-N
XLogP0.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide hydrochloride
CID 54595524
2-oxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-3-carboxamide
CID 2911644
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 54874246
N-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 54595659
3-[(Dimethylamino)carbonyl]piperidine trifluoroacetic acid salt
CID 22929373
N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 24701618
(3S)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 28197261
N-methyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 54595673
4-Amino2-piperidone trifluoroacetate
CID 57415893
(3S)-N-cyclohexylpiperidine-3-carboxamide trifluoroacetate
CID 66742803
N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid
CID 68471258
Piperidine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 70065222

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid (CID 175043057) is (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid is O=C(NCC(F)F)[C@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid?
The InChIKey is OKPOMDJKEMDAIH-LURJTMIESA-N. The full InChI is InChI=1S/C9H14F2N2O3/c10-7(11)4-12-8(14)6-2-1-3-13(5-6)9(15)16/h6-7H,1-5H2,(H,12,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid?
(3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid has a molecular weight of 236.22 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 175043057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).