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

C16H17F2NO3 — CID 124702124

IUPAC1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C16H17F2NO3/c17-10-1-2-11(14(18)7-10)12-8-13(12)15(20)19-5-3-9(4-6-19)16(21)22/h1-2,7,9,12-13H,3-6,8H2,(H,21,22)/t12-,13+/m1/s1
InChIKeyTWWUCCXKBGLYLX-OLZOCXBDSA-N
MW309.31 g/mol
LogP2.39
Rot. Bonds3

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

1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid (PubChem CID 124702124) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
PubChem CID124702124
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Name1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C16H17F2NO3/c17-10-1-2-11(14(18)7-10)12-8-13(12)15(20)19-5-3-9(4-6-19)16(21)22/h1-2,7,9,12-13H,3-6,8H2,(H,21,22)/t12-,13+/m1/s1
InChIKeyTWWUCCXKBGLYLX-OLZOCXBDSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid (CID 124702124) is 1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid?
The InChIKey is TWWUCCXKBGLYLX-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H17F2NO3/c17-10-1-2-11(14(18)7-10)12-8-13(12)15(20)19-5-3-9(4-6-19)16(21)22/h1-2,7,9,12-13H,3-6,8H2,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid?
1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 124702124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).