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

C14H17ClN2O2 — CID 62945893

IUPAC2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2CCN3CCCC23)cc1Cl
InChIInChI=1S/C14H17ClN2O2/c15-11-8-9(3-4-10(11)14(18)19)16-12-5-7-17-6-1-2-13(12)17/h3-4,8,12-13,16H,1-2,5-7H2,(H,18,19)
InChIKeyIGYVSXGUTZYAGU-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.69
Rot. Bonds3

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

2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid (PubChem CID 62945893) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
PubChem CID62945893
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2CCN3CCCC23)cc1Cl
InChIInChI=1S/C14H17ClN2O2/c15-11-8-9(3-4-10(11)14(18)19)16-12-5-7-17-6-1-2-13(12)17/h3-4,8,12-13,16H,1-2,5-7H2,(H,18,19)
InChIKeyIGYVSXGUTZYAGU-UHFFFAOYSA-N
XLogP2.69
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 113419764
N-(3,4-dichlorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853706
1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone
CID 104612560
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid
CID 62711181
N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853996
N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 82863100
N-[5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-methylphenyl]acetamide
CID 82854082
2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid
CID 114101995
5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 114895544
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid
CID 55083359
6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1,4-dihydroquinoxaline-2,3-dione
CID 82824593
2-chloro-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 114541224

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid (CID 62945893) is 2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid is O=C(O)c1ccc(NC2CCN3CCCC23)cc1Cl.
What is the InChIKey of 2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid?
The InChIKey is IGYVSXGUTZYAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c15-11-8-9(3-4-10(11)14(18)19)16-12-5-7-17-6-1-2-13(12)17/h3-4,8,12-13,16H,1-2,5-7H2,(H,18,19).
What are the key properties of 2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid?
2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid has a molecular weight of 280.75 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid is sourced from PubChem (CID 62945893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).