2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid

C15H20N2O2 — CID 62711181

IUPAC2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(NC2CCN3CCCC23)c1
InChIInChI=1S/C15H20N2O2/c1-10-4-5-11(15(18)19)13(9-10)16-12-6-8-17-7-2-3-14(12)17/h4-5,9,12,14,16H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyLWZRBALHLFWQQZ-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.34
Rot. Bonds3

About 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid

2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid (PubChem CID 62711181) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid
PubChem CID62711181
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(NC2CCN3CCCC23)c1
InChIInChI=1S/C15H20N2O2/c1-10-4-5-11(15(18)19)13(9-10)16-12-6-8-17-7-2-3-14(12)17/h4-5,9,12,14,16H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyLWZRBALHLFWQQZ-UHFFFAOYSA-N
XLogP2.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid
CID 55083359
5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 114895544
2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 113419764
2-(cyclopentylamino)-4-methylbenzoic acid
CID 62710261
4-methyl-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 62709432
2-(cyclooctylamino)-4-methylbenzoic acid
CID 63512183
2-fluoro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide
CID 79795341
2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-methylbenzoic acid
CID 106361825
2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 62945893
1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone
CID 104612560
N-[5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-methylphenyl]acetamide
CID 82854082
N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide
CID 82823652

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid?
The IUPAC name of 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid (CID 62711181) is 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid.
What is the SMILES notation for 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid?
The canonical SMILES for 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(NC2CCN3CCCC23)c1.
What is the InChIKey of 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid?
The InChIKey is LWZRBALHLFWQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10-4-5-11(15(18)19)13(9-10)16-12-6-8-17-7-2-3-14(12)17/h4-5,9,12,14,16H,2-3,6-8H2,1H3,(H,18,19).
What are the key properties of 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid?
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid is sourced from PubChem (CID 62711181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).