2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid

C16H17F2NO3 — CID 169452028

IUPAC2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCCC(F)(F)C2)c1C1CC1
InChIInChI=1S/C16H17F2NO3/c17-16(18)7-2-8-19(9-16)14(20)11-3-1-4-12(15(21)22)13(11)10-5-6-10/h1,3-4,10H,2,5-9H2,(H,21,22)
InChIKeyJEQZWZBFTMSMKD-UHFFFAOYSA-N
MW309.31 g/mol
LogP3.13
Rot. Bonds3

About 2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid

2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid (PubChem CID 169452028) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid
PubChem CID169452028
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Name2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCCC(F)(F)C2)c1C1CC1
InChIInChI=1S/C16H17F2NO3/c17-16(18)7-2-8-19(9-16)14(20)11-3-1-4-12(15(21)22)13(11)10-5-6-10/h1,3-4,10H,2,5-9H2,(H,21,22)
InChIKeyJEQZWZBFTMSMKD-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,3-difluoropiperidin-1-yl)-(6-hydroxynaphthalen-1-yl)methanone
CID 171934660
3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid
CID 171383245
(3,3-difluoropiperidin-1-yl)-[3-(methylamino)phenyl]methanone
CID 116991445
(3,3-difluoropiperidin-1-yl)-[1-(hydroxymethyl)cyclopropyl]methanone
CID 116991510
2-cyclohexyl-3-hydroxybenzoic acid
CID 141251925
8-(pyrrolidine-1-carbonyl)naphthalene-1-carboxylic acid
CID 16773543
(3,3-difluoropiperidin-1-yl)-(4-methyl-3-piperidin-4-ylphenyl)methanone;hydrochloride
CID 171361863
CID 175633312
CID 175633312
8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid
CID 16776667
2-cyclopropyl-3-(diethylcarbamoyl)benzoic acid
CID 169452019
(3-fluoro-2-methoxyphenyl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56905075
1-(2-cyclopropylquinoline-4-carbonyl)-3-hydroxypiperidine-3-carboxylic acid
CID 126838949

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid?
The IUPAC name of 2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid (CID 169452028) is 2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid?
The canonical SMILES for 2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid is O=C(O)c1cccc(C(=O)N2CCCC(F)(F)C2)c1C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid?
The InChIKey is JEQZWZBFTMSMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO3/c17-16(18)7-2-8-19(9-16)14(20)11-3-1-4-12(15(21)22)13(11)10-5-6-10/h1,3-4,10H,2,5-9H2,(H,21,22).
What are the key properties of 2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid?
2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid has a molecular weight of 309.31 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 169452028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).