3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid

C15H17NO3 — CID 82623748

IUPAC3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid
SMILESO=C(O)c1cccc(C2CC(=O)N3CCCCC23)c1
InChIInChI=1S/C15H17NO3/c17-14-9-12(13-6-1-2-7-16(13)14)10-4-3-5-11(8-10)15(18)19/h3-5,8,12-13H,1-2,6-7,9H2,(H,18,19)
InChIKeyCXGZNSROSVIPSM-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.25
Rot. Bonds2

About 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid

3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid (PubChem CID 82623748) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid
PubChem CID82623748
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid
SMILESO=C(O)c1cccc(C2CC(=O)N3CCCCC23)c1
InChIInChI=1S/C15H17NO3/c17-14-9-12(13-6-1-2-7-16(13)14)10-4-3-5-11(8-10)15(18)19/h3-5,8,12-13H,1-2,6-7,9H2,(H,18,19)
InChIKeyCXGZNSROSVIPSM-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methoxyphenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 71301946
(1R,8S)-1-(3-bromophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 101479998
3-(2-hydroxycyclopropyl)benzoic acid
CID 115015082
3-(3-oxocyclohexyl)benzoic acid
CID 115030552
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-(3-carboxyphenyl)piperidine-2-carboxylic acid
CID 165483280
3-(2,2-dimethylcyclopropyl)benzoic acid
CID 68730456
3-[(2S)-oxolan-2-yl]benzoic acid
CID 99934746
3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122031637
1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 145232895
1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
CID 82623639

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid?
The IUPAC name of 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid (CID 82623748) is 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid.
What is the SMILES notation for 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid?
The canonical SMILES for 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid is O=C(O)c1cccc(C2CC(=O)N3CCCCC23)c1.
What is the InChIKey of 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid?
The InChIKey is CXGZNSROSVIPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-14-9-12(13-6-1-2-7-16(13)14)10-4-3-5-11(8-10)15(18)19/h3-5,8,12-13H,1-2,6-7,9H2,(H,18,19).
What are the key properties of 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid?
3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid has a molecular weight of 259.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid is sourced from PubChem (CID 82623748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).