1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one

C18H31NO2 — CID 79538798

IUPAC1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one
SMILESCCCCC1CCC(C(=O)N2CCCC2CC(C)=O)CC1
InChIInChI=1S/C18H31NO2/c1-3-4-6-15-8-10-16(11-9-15)18(21)19-12-5-7-17(19)13-14(2)20/h15-17H,3-13H2,1-2H3
InChIKeyYNPGOUFCLQWYKA-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.95
Rot. Bonds6

About 1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one

1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one (PubChem CID 79538798) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one
PubChem CID79538798
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one
SMILESCCCCC1CCC(C(=O)N2CCCC2CC(C)=O)CC1
InChIInChI=1S/C18H31NO2/c1-3-4-6-15-8-10-16(11-9-15)18(21)19-12-5-7-17(19)13-14(2)20/h15-17H,3-13H2,1-2H3
InChIKeyYNPGOUFCLQWYKA-UHFFFAOYSA-N
XLogP3.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone
CID 116639412
1-[1-(cycloheptanecarbonyl)azepan-2-yl]propan-2-one
CID 79553595
1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one
CID 79540345
[4-(aminomethyl)cyclohexyl]-(2-ethylpyrrolidin-1-yl)methanone
CID 62806035
(3-aminopiperidin-1-yl)-(4-butylcyclohexyl)methanone
CID 61296841
1-[1-(2-cyclopropylacetyl)azepan-2-yl]propan-2-one
CID 79553061
[4-(aminomethyl)cyclohexyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62806429
4-(4-butylcyclohexanecarbonyl)-3-methylpiperazin-2-one
CID 63374451
2,2-dimethyl-1-[2-(2-oxopropyl)pyrrolidin-1-yl]butan-1-one
CID 79540481
4-(2-ethylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63782284
1-[1-(2-cycloheptylacetyl)azepan-2-yl]propan-2-one
CID 114457934
1-[1-(2-cyclohexylacetyl)azepan-2-yl]propan-2-one
CID 79552906

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one (CID 79538798) is 1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one is CCCCC1CCC(C(=O)N2CCCC2CC(C)=O)CC1.
What is the InChIKey of 1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one?
The InChIKey is YNPGOUFCLQWYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-3-4-6-15-8-10-16(11-9-15)18(21)19-12-5-7-17(19)13-14(2)20/h15-17H,3-13H2,1-2H3.
What are the key properties of 1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one?
1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one has a molecular weight of 293.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 79538798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).