3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one

C25H48N2O3 — CID 162064096

IUPAC3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one
SMILESCC(=O)C(C)(C)C.CC(C)(C)CC1CCCNC1=O.CC(C)(C)CC1CCNC1=O
InChIInChI=1S/C10H19NO.C9H17NO.C6H12O/c1-10(2,3)7-8-5-4-6-11-9(8)12;1-9(2,3)6-7-4-5-10-8(7)11;1-5(7)6(2,3)4/h8H,4-7H2,1-3H3,(H,11,12);7H,4-6H2,1-3H3,(H,10,11);1-4H3
InChIKeyZAFNVKBNCIIAFG-UHFFFAOYSA-N
MW424.67 g/mol
LogP5.13
Rot. Bonds2

About 3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one

3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one (PubChem CID 162064096) has the molecular formula C25H48N2O3 and a molecular weight of 424.67 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one
PubChem CID162064096
Molecular FormulaC25H48N2O3
Molecular Weight424.67 g/mol
Exact Mass424.37
IUPAC Name3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one
SMILESCC(=O)C(C)(C)C.CC(C)(C)CC1CCCNC1=O.CC(C)(C)CC1CCNC1=O
InChIInChI=1S/C10H19NO.C9H17NO.C6H12O/c1-10(2,3)7-8-5-4-6-11-9(8)12;1-9(2,3)6-7-4-5-10-8(7)11;1-5(7)6(2,3)4/h8H,4-7H2,1-3H3,(H,11,12);7H,4-6H2,1-3H3,(H,10,11);1-4H3
InChIKeyZAFNVKBNCIIAFG-UHFFFAOYSA-N
XLogP5.13
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one with MolForge

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Related Compounds

3-(2-ethyl-2-hydroxybutyl)piperidin-2-one
CID 114497694
(3S)-2-(2,2-dimethylpropyl)-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide
CID 162479477
3-(3-oxobutyl)pyrrolidin-2-one
CID 82416368
S-[(2-oxoazepan-3-yl)methyl] ethanethioate
CID 155973947
(3S)-3-(methoxymethyl)piperidin-2-one
CID 54226516
acetic acid;3-aminopiperidin-2-one
CID 139269691
3-[(dimethylamino)methyl]piperidin-2-one
CID 152616281
3-(4-amino-3,3-dimethyl-2-oxobutyl)azonan-2-one
CID 70548666
tert-butyl N-amino-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate
CID 162739122
3-but-2-ynylpiperidin-2-one
CID 104679069
2-[(2-amino-4,4-dimethylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid
CID 175458213
(2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
CID 166744926

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one?
The IUPAC name of 3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one (CID 162064096) is 3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one?
The canonical SMILES for 3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one is CC(=O)C(C)(C)C.CC(C)(C)CC1CCCNC1=O.CC(C)(C)CC1CCNC1=O.
What is the InChIKey of 3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one?
The InChIKey is ZAFNVKBNCIIAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.C9H17NO.C6H12O/c1-10(2,3)7-8-5-4-6-11-9(8)12;1-9(2,3)6-7-4-5-10-8(7)11;1-5(7)6(2,3)4/h8H,4-7H2,1-3H3,(H,11,12);7H,4-6H2,1-3H3,(H,10,11);1-4H3.
What are the key properties of 3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one?
3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one has a molecular weight of 424.67 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 162064096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).