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

C12H17F2NO3 — CID 68751199

IUPAC1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=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)
InChIKeyNRNWRZSVNVHRIR-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.89
Rot. Bonds2

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

1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 68751199) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID68751199
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=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)
InChIKeyNRNWRZSVNVHRIR-UHFFFAOYSA-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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Related Compounds

Tumonoic Acid D
CID 25111481
1-(2-Mercapto-cyclohexanecarbonyl)-pyrrolidine-2-carboxylic acid
CID 44354688
epi-Tumonoic acid D
CID 102411340
1-Cyclohexanecarbonylpyrrolidine-2-carboxylic acid
CID 4627654
1-Cyclopentanecarbonylpyrrolidine-2-carboxylic acid
CID 16228463
(2R)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 155802095
(2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 130192292
(2R)-1-[4-[(2R)-2-carboxypyrrolidine-1-carbonyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
CID 53793590
1-(cyclohexylmethyl)-L-Proline
CID 51440978
N-heptafluorobutyryl isobutyl proline
CID 129662181
(2S,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 178338101
1-(3-Cyclohexyl-2-propionyl)-pyrrolidine-2-carboxylic acid
CID 18624629

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid (CID 68751199) is 1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NRNWRZSVNVHRIR-UHFFFAOYSA-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).
What are the key properties of 1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
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 1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68751199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).