3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid

C15H20ClNO2 — CID 114067341

IUPAC3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid
SMILESCCC1(CC)CCN(c2c(Cl)cccc2C(=O)O)C1
InChIInChI=1S/C15H20ClNO2/c1-3-15(4-2)8-9-17(10-15)13-11(14(18)19)6-5-7-12(13)16/h5-7H,3-4,8-10H2,1-2H3,(H,18,19)
InChIKeyAKOFHACEFJXPPF-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.05
Rot. Bonds4

About 3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid

3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid (PubChem CID 114067341) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid
PubChem CID114067341
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid
SMILESCCC1(CC)CCN(c2c(Cl)cccc2C(=O)O)C1
InChIInChI=1S/C15H20ClNO2/c1-3-15(4-2)8-9-17(10-15)13-11(14(18)19)6-5-7-12(13)16/h5-7H,3-4,8-10H2,1-2H3,(H,18,19)
InChIKeyAKOFHACEFJXPPF-UHFFFAOYSA-N
XLogP4.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-Dichloro-2-[(2-cyanoethyl)amino]benzoic acid
CID 1712517
2-(Pyrrolidin-1-yl)benzoic acid
CID 12707331
m-Toluic acid, 2-bis(2-chloroethyl)amino-
CID 201435
4-Chloro-2-(2-oxopyrrolidin-1-yl)benzoic acid
CID 7130938
3-Chloro-5-(pyrrolidin-1-yl)benzoic acid
CID 81557397
3,5-Dichloro-2-(prop-2-enylamino)benzoic acid
CID 2424073
3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoic acid
CID 67358936
3-Chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid
CID 77272776
2-chloro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid
CID 90089691
3-Chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid
CID 91063734
2-(Butan-2-ylamino)-3-chloro-5-fluorobenzoic acid
CID 142655907
5-Chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane
CID 144839423

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid (CID 114067341) is 3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid is CCC1(CC)CCN(c2c(Cl)cccc2C(=O)O)C1.
What is the InChIKey of 3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid?
The InChIKey is AKOFHACEFJXPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-3-15(4-2)8-9-17(10-15)13-11(14(18)19)6-5-7-12(13)16/h5-7H,3-4,8-10H2,1-2H3,(H,18,19).
What are the key properties of 3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid?
3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid has a molecular weight of 281.78 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 114067341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).