(4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid

C16H17NO3 — CID 125461618

IUPAC(4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid
SMILESO=C1CC[C@]2(C(=O)O)CCC=C2N1Cc1ccccc1
InChIInChI=1S/C16H17NO3/c18-14-8-10-16(15(19)20)9-4-7-13(16)17(14)11-12-5-2-1-3-6-12/h1-3,5-7H,4,8-11H2,(H,19,20)/t16-/m1/s1
InChIKeyHFCXFTOAJMVCEB-MRXNPFEDSA-N
MW271.32 g/mol
LogP2.56
Rot. Bonds3

About (4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid

(4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid (PubChem CID 125461618) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid
PubChem CID125461618
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid
SMILESO=C1CC[C@]2(C(=O)O)CCC=C2N1Cc1ccccc1
InChIInChI=1S/C16H17NO3/c18-14-8-10-16(15(19)20)9-4-7-13(16)17(14)11-12-5-2-1-3-6-12/h1-3,5-7H,4,8-11H2,(H,19,20)/t16-/m1/s1
InChIKeyHFCXFTOAJMVCEB-MRXNPFEDSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 101093631
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CID 135039839
(2S)-1-benzyl-5-oxo-2-phenylpyrrolidine-2-carboxamide
CID 139058611
1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one
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CID 26344303
1-benzyl-3,3,4,4-tetradeuteriopyrrolidine-2,5-dione
CID 171688557
1-benzyl-3-methylidenepiperidine-2,6-dione
CID 14335282
1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid
CID 23008694
2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)acetic acid
CID 70097452
1-benzyl-5-(4-chlorobenzoyl)-5-methylpyrrolidin-2-one
CID 4874097
4-amino-1-benzylpiperidine-4-carbohydrazide
CID 21495768
1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile
CID 117066612

Frequently Asked Questions

What is the IUPAC name of (4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid?
The IUPAC name of (4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid (CID 125461618) is (4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid.
What is the SMILES notation for (4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid?
The canonical SMILES for (4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid is O=C1CC[C@]2(C(=O)O)CCC=C2N1Cc1ccccc1.
What is the InChIKey of (4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid?
The InChIKey is HFCXFTOAJMVCEB-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H17NO3/c18-14-8-10-16(15(19)20)9-4-7-13(16)17(14)11-12-5-2-1-3-6-12/h1-3,5-7H,4,8-11H2,(H,19,20)/t16-/m1/s1.
What are the key properties of (4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid?
(4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid is sourced from PubChem (CID 125461618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).