(2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid

C12H17F2NO3 — CID 68751198

IUPAC(2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2NO3/c13-12(14)5-3-8(4-6-12)10(16)15-7-1-2-9(15)11(17)18/h8-9H,1-7H2,(H,17,18)/t9-/m0/s1
InChIKeyNRNWRZSVNVHRIR-VIFPVBQESA-N
MW261.27 g/mol
LogP1.89
Rot. Bonds2

About (2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 68751198) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is (2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID68751198
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name(2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2NO3/c13-12(14)5-3-8(4-6-12)10(16)15-7-1-2-9(15)11(17)18/h8-9H,1-7H2,(H,17,18)/t9-/m0/s1
InChIKeyNRNWRZSVNVHRIR-VIFPVBQESA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid (CID 68751198) is (2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of (2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NRNWRZSVNVHRIR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17F2NO3/c13-12(14)5-3-8(4-6-12)10(16)15-7-1-2-9(15)11(17)18/h8-9H,1-7H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 261.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68751198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).