1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

C13H19F2NO3 — CID 136556375

IUPAC1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C1CCC(C(F)F)CC1
InChIInChI=1S/C13H19F2NO3/c14-11(15)8-3-5-9(6-4-8)12(17)16-7-1-2-10(16)13(18)19/h8-11H,1-7H2,(H,18,19)
InChIKeyNNEZCOCCTPXAQJ-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.13
Rot. Bonds3

About 1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 136556375) has the molecular formula C13H19F2NO3 and a molecular weight of 275.29 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID136556375
Molecular FormulaC13H19F2NO3
Molecular Weight275.29 g/mol
Exact Mass275.13
IUPAC Name1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C1CCC(C(F)F)CC1
InChIInChI=1S/C13H19F2NO3/c14-11(15)8-3-5-9(6-4-8)12(17)16-7-1-2-10(16)13(18)19/h8-11H,1-7H2,(H,18,19)
InChIKeyNNEZCOCCTPXAQJ-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
1-(4-aminocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 61158042
1-(cyclohexanecarbonyl)azocane-2-carboxylic acid
CID 114239738
(2S)-1-(cyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 42083438
1-(cycloheptanecarbonyl)azepane-2-carboxylic acid
CID 64560695
1-(cyclohexanecarbonyl)azepane-2-carboxylic acid
CID 64559163
(2R)-1-(4-aminocyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 79034818
(2S)-1-(4-aminocyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 66262956
1-(cyclohept-4-ene-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 136558034
1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 43209805
1-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 43355899
(3R)-1-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 81126746

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid (CID 136556375) is 1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)C1CCC(C(F)F)CC1.
What is the InChIKey of 1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NNEZCOCCTPXAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3/c14-11(15)8-3-5-9(6-4-8)12(17)16-7-1-2-10(16)13(18)19/h8-11H,1-7H2,(H,18,19).
What are the key properties of 1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 275.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 136556375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).