(2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid

C16H17F2NO3 — CID 125119691

IUPAC(2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C16H17F2NO3/c17-9-4-5-10(13(18)7-9)11-8-12(11)15(20)19-6-2-1-3-14(19)16(21)22/h4-5,7,11-12,14H,1-3,6,8H2,(H,21,22)/t11-,12+,14+/m1/s1
InChIKeyABTHQJJNQPRCMO-DYEKYZERSA-N
MW309.31 g/mol
LogP2.53
Rot. Bonds3

About (2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid

(2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid (PubChem CID 125119691) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is (2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
PubChem CID125119691
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Name(2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C16H17F2NO3/c17-9-4-5-10(13(18)7-9)11-8-12(11)15(20)19-6-2-1-3-14(19)16(21)22/h4-5,7,11-12,14H,1-3,6,8H2,(H,21,22)/t11-,12+,14+/m1/s1
InChIKeyABTHQJJNQPRCMO-DYEKYZERSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 124577107
1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 119175952
4-[2-(2,4-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 119216768
1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 91647027
(2R)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 124572542
1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702124
(2R)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119370609
1-[2-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119355577
(2R)-1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119370659
1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119356871
3-amino-N-[[1-[2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579912
1-[2-(2,3-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119356326

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid (CID 125119691) is (2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1F.
What is the InChIKey of (2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid?
The InChIKey is ABTHQJJNQPRCMO-DYEKYZERSA-N. The full InChI is InChI=1S/C16H17F2NO3/c17-9-4-5-10(13(18)7-9)11-8-12(11)15(20)19-6-2-1-3-14(19)16(21)22/h4-5,7,11-12,14H,1-3,6,8H2,(H,21,22)/t11-,12+,14+/m1/s1.
What are the key properties of (2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid?
(2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 125119691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).