4-pyrrolidin-1-ylbenzoic acid

C11H13NO2 — CID 2795515

IUPAC4-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C11H13NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14)
InChIKeyKPCBFFYRSJPCJH-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.99
Rot. Bonds2

About 4-pyrrolidin-1-ylbenzoic acid

4-pyrrolidin-1-ylbenzoic acid (PubChem CID 2795515) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name4-pyrrolidin-1-ylbenzoic acid
PubChem CID2795515
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name4-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C11H13NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14)
InChIKeyKPCBFFYRSJPCJH-UHFFFAOYSA-N
XLogP1.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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p-Acetamidobenzoic acid
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4-(Dimethylamino)benzoic acid
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4-Dimethylaminoazobenzene-4'-carboxylic acid
CID 22650
Ethyl 4-(dimethylamino)benzoate
CID 25127
4-(Hexadecylamino)benzoic acid
CID 47263
4-(Methylamino)benzoic acid
CID 66345
2-(Dimethylamino)benzoic acid
CID 69118
4-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 351361
Benzoic acid, 4-(diethylamino)-
CID 79480
Isoamyl 4-N,N-dimethylaminobenzoate
CID 88836

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 4-pyrrolidin-1-ylbenzoic acid (CID 2795515) is 4-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 4-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 4-pyrrolidin-1-ylbenzoic acid is O=C(O)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 4-pyrrolidin-1-ylbenzoic acid?
The InChIKey is KPCBFFYRSJPCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14).
What are the key properties of 4-pyrrolidin-1-ylbenzoic acid?
4-pyrrolidin-1-ylbenzoic acid has a molecular weight of 191.23 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 2795515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).