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

C15H18N2O3 — CID 60941055

IUPAC2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC1CCN2CCCC12
InChIInChI=1S/C15H18N2O3/c18-14(10-4-1-2-5-11(10)15(19)20)16-12-7-9-17-8-3-6-13(12)17/h1-2,4-5,12-13H,3,6-9H2,(H,16,18)(H,19,20)
InChIKeyFDJRQORLDLGIGI-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.35
Rot. Bonds3

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

2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid (PubChem CID 60941055) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid
PubChem CID60941055
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC1CCN2CCCC12
InChIInChI=1S/C15H18N2O3/c18-14(10-4-1-2-5-11(10)15(19)20)16-12-7-9-17-8-3-6-13(12)17/h1-2,4-5,12-13H,3,6-9H2,(H,16,18)(H,19,20)
InChIKeyFDJRQORLDLGIGI-UHFFFAOYSA-N
XLogP1.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-hydrazinylbenzamide
CID 62247113
2-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)benzamide;dihydrochloride
CID 119946727
3-bromo-2-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzamide
CID 113363104
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(methylamino)pyridine-3-carboxamide
CID 62176030
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide
CID 94026352
2-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]benzoic acid
CID 94415091
2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid
CID 94415090
2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide
CID 115679070
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide
CID 107025894
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-hydroxybenzamide
CID 54967315
2-bromo-4-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzamide
CID 103765484
2-fluoro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide
CID 79795341

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid?
The IUPAC name of 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid (CID 60941055) is 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid is O=C(O)c1ccccc1C(=O)NC1CCN2CCCC12.
What is the InChIKey of 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid?
The InChIKey is FDJRQORLDLGIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14(10-4-1-2-5-11(10)15(19)20)16-12-7-9-17-8-3-6-13(12)17/h1-2,4-5,12-13H,3,6-9H2,(H,16,18)(H,19,20).
What are the key properties of 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid?
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.35, 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-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 60941055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).