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

C15H20N2O2 — CID 55083359

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

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

2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid (PubChem CID 55083359) 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)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid
PubChem CID55083359
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid
SMILESCc1ccc(NC2CCN3CCCC23)c(C(=O)O)c1
InChIInChI=1S/C15H20N2O2/c1-10-4-5-12(11(9-10)15(18)19)16-13-6-8-17-7-2-3-14(13)17/h4-5,9,13-14,16H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyWLBLYNQVOAFBEL-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)-4-methylbenzoic acid
CID 62711181
5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 114895544
2-fluoro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide
CID 79795341
N-(2-methyl-4-propan-2-yloxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853997
2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 113419764
N-(2,4-dimethylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 13368842
2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 62945893
4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide
CID 82852777
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
N-(2,4-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853708

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid?
The IUPAC name of 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid (CID 55083359) is 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid.
What is the SMILES notation for 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid?
The canonical SMILES for 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid is Cc1ccc(NC2CCN3CCCC23)c(C(=O)O)c1.
What is the InChIKey of 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid?
The InChIKey is WLBLYNQVOAFBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10-4-5-12(11(9-10)15(18)19)16-13-6-8-17-7-2-3-14(13)17/h4-5,9,13-14,16H,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)-5-methylbenzoic acid?
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-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)-5-methylbenzoic acid is sourced from PubChem (CID 55083359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).