5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid

C12H16N2O2 — CID 153184017

IUPAC5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid
SMILESCNc1ccc(N2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C12H16N2O2/c1-13-9-4-5-11(10(8-9)12(15)16)14-6-2-3-7-14/h4-5,8,13H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyWGSKFALLMUGHJO-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.03
Rot. Bonds3

About 5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid

5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid (PubChem CID 153184017) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid
PubChem CID153184017
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid
SMILESCNc1ccc(N2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C12H16N2O2/c1-13-9-4-5-11(10(8-9)12(15)16)14-6-2-3-7-14/h4-5,8,13H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyWGSKFALLMUGHJO-UHFFFAOYSA-N
XLogP2.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
3-chloro-N-methyl-4-pyrrolidin-1-ylaniline
CID 91677052
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414
2-(azepan-1-yl)-5-hydroxybenzoic acid
CID 12784733
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 168537556
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid
CID 168570610
5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid
CID 46363216
5-methoxy-2-piperidin-1-ylbenzoic acid
CID 70528238
2-(4-ethylpiperazin-1-yl)-5-(methylamino)benzamide
CID 91677313
2-(azetidin-1-yl)-5-chlorobenzoic acid
CID 127018592
5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid
CID 59793636
5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766134

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid (CID 153184017) is 5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid is CNc1ccc(N2CCCC2)c(C(=O)O)c1.
What is the InChIKey of 5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid?
The InChIKey is WGSKFALLMUGHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-13-9-4-5-11(10(8-9)12(15)16)14-6-2-3-7-14/h4-5,8,13H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid?
5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 153184017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).