1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one

C18H31N3O2 — CID 143899507

IUPAC1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C18H31N3O2/c1-14(2)17(22)21-11-4-8-16(21)18(23)20-10-5-9-19(12-13-20)15-6-3-7-15/h14-16H,3-13H2,1-2H3/t16-/m0/s1
InChIKeyLICVQFJTHNLIJY-INIZCTEOSA-N
MW321.47 g/mol
LogP1.72
Rot. Bonds3

About 1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one

1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 143899507) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID143899507
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C18H31N3O2/c1-14(2)17(22)21-11-4-8-16(21)18(23)20-10-5-9-19(12-13-20)15-6-3-7-15/h14-16H,3-13H2,1-2H3/t16-/m0/s1
InChIKeyLICVQFJTHNLIJY-INIZCTEOSA-N
XLogP1.72
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 143899480
2-methyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 61174938
1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one
CID 143899398
4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 143899498
1-(4-cycloheptylpiperazin-1-yl)-2-methylpropan-1-one
CID 59205252
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol
CID 143899481
1-[(2R)-2-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 143899528
tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol
CID 143899383
1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol
CID 143899415
2-methyl-1-[(2S)-2-propanoylpyrrolidin-1-yl]propan-1-one
CID 121371179
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
2-methyl-1-[(2R)-2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane-6-carbonyl]piperidin-1-yl]propan-1-one
CID 97259917

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one (CID 143899507) is 1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCCN(C2CCC2)CC1.
What is the InChIKey of 1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is LICVQFJTHNLIJY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-14(2)17(22)21-11-4-8-16(21)18(23)20-10-5-9-19(12-13-20)15-6-3-7-15/h14-16H,3-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 321.47 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 143899507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).