1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid

C15H18N2O3 — CID 175210645

IUPAC1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid
SMILESO=C1CN(Cc2ccccc2)C2CN(C(=O)O)CCC12
InChIInChI=1S/C15H18N2O3/c18-14-10-17(8-11-4-2-1-3-5-11)13-9-16(15(19)20)7-6-12(13)14/h1-5,12-13H,6-10H2,(H,19,20)
InChIKeyWRTBTBWIXMTFEG-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.44
Rot. Bonds2

About 1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid

1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid (PubChem CID 175210645) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid
PubChem CID175210645
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid
SMILESO=C1CN(Cc2ccccc2)C2CN(C(=O)O)CCC12
InChIInChI=1S/C15H18N2O3/c18-14-10-17(8-11-4-2-1-3-5-11)13-9-16(15(19)20)7-6-12(13)14/h1-5,12-13H,6-10H2,(H,19,20)
InChIKeyWRTBTBWIXMTFEG-UHFFFAOYSA-N
XLogP1.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid with MolForge

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Related Compounds

4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
CID 86591295
1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
CID 78090939
(4aR,7aR)-1-benzyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
CID 7200726
(4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one
CID 99723982
8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 69225043
(3R,4S)-3-amino-4-benzylpiperidine-1-carboxylic acid
CID 67546893
(2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one
CID 99978810
4-hydroxy-3-(2-oxo-4-phenylmethoxy-1-pyridinyl)piperidine-1-carboxylic acid
CID 22128556
2-benzyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 22988014
(1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
CID 122668578
3-amino-4-phenylpiperidine-1-carboxylic acid
CID 77267907

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid?
The IUPAC name of 1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid (CID 175210645) is 1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid?
The canonical SMILES for 1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid is O=C1CN(Cc2ccccc2)C2CN(C(=O)O)CCC12.
What is the InChIKey of 1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid?
The InChIKey is WRTBTBWIXMTFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14-10-17(8-11-4-2-1-3-5-11)13-9-16(15(19)20)7-6-12(13)14/h1-5,12-13H,6-10H2,(H,19,20).
What are the key properties of 1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid?
1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 175210645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).