[1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate

C23H32N2O4 — CID 3452415

IUPAC[1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate
SMILESCC(C)(CN1CCCC1=O)C(OC(=O)c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H32N2O4/c1-23(2,16-25-15-9-14-19(25)26)20(21(27)24-18-12-7-4-8-13-18)29-22(28)17-10-5-3-6-11-17/h3,5-6,10-11,18,20H,4,7-9,12-16H2,1-2H3,(H,24,27)
InChIKeyPTMAAFMZLFYBKW-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.31
Rot. Bonds7

About [1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate

[1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate (PubChem CID 3452415) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is [1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate
PubChem CID3452415
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name[1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate
SMILESCC(C)(CN1CCCC1=O)C(OC(=O)c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H32N2O4/c1-23(2,16-25-15-9-14-19(25)26)20(21(27)24-18-12-7-4-8-13-18)29-22(28)17-10-5-3-6-11-17/h3,5-6,10-11,18,20H,4,7-9,12-16H2,1-2H3,(H,24,27)
InChIKeyPTMAAFMZLFYBKW-UHFFFAOYSA-N
XLogP3.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate with MolForge

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Related Compounds

[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate
CID 7073644
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
(2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid
CID 26476592
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride
CID 66584128
N-cyclooctyl-2-(2-oxopyrrolidin-1-yl)acetamide
CID 39954322
N-cyclopentyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9209303
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731900
[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate
CID 129389441
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307143
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132940
tert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate
CID 154708934

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate?
The IUPAC name of [1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate (CID 3452415) is [1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate.
What is the SMILES notation for [1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate?
The canonical SMILES for [1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate is CC(C)(CN1CCCC1=O)C(OC(=O)c1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate?
The InChIKey is PTMAAFMZLFYBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-23(2,16-25-15-9-14-19(25)26)20(21(27)24-18-12-7-4-8-13-18)29-22(28)17-10-5-3-6-11-17/h3,5-6,10-11,18,20H,4,7-9,12-16H2,1-2H3,(H,24,27).
What are the key properties of [1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate?
[1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate has a molecular weight of 400.52 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate is sourced from PubChem (CID 3452415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).