1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid

C19H25NO3 — CID 69483103

IUPAC1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCC1(N2CCC(C(=O)O)C2=O)CCCC(Cc2ccccc2)C1
InChIInChI=1S/C19H25NO3/c1-19(20-11-9-16(17(20)21)18(22)23)10-5-8-15(13-19)12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3,(H,22,23)
InChIKeyWDINSUFPCXLGDZ-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.11
Rot. Bonds4

About 1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid

1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 69483103) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID69483103
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCC1(N2CCC(C(=O)O)C2=O)CCCC(Cc2ccccc2)C1
InChIInChI=1S/C19H25NO3/c1-19(20-11-9-16(17(20)21)18(22)23)10-5-8-15(13-19)12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3,(H,22,23)
InChIKeyWDINSUFPCXLGDZ-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 172842635
(3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid
CID 125116655
3-benzyl-1-methylcyclopentane-1-carbonitrile
CID 142227869
2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid
CID 73403442
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
[1-(4-benzylpiperidine-1-carbonyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 108971633
acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid
CID 142337344
3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 68771439
(4-benzylpiperidin-1-yl) hydrogen carbonate
CID 90757299
trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid
CID 102419759
[1-(4-benzylpiperidine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 108972015

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid (CID 69483103) is 1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid is CC1(N2CCC(C(=O)O)C2=O)CCCC(Cc2ccccc2)C1.
What is the InChIKey of 1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is WDINSUFPCXLGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-19(20-11-9-16(17(20)21)18(22)23)10-5-8-15(13-19)12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3,(H,22,23).
What are the key properties of 1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid?
1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69483103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).