3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one

C12H23NO — CID 59216544

IUPAC3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one
SMILESCC(C)N1CC(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C12H23NO/c1-9(2)13-7-10(8-13)11(14)6-12(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyJUAAWTMQQUKASB-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.33
Rot. Bonds3

About 3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one

3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one (PubChem CID 59216544) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one
PubChem CID59216544
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one
SMILESCC(C)N1CC(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C12H23NO/c1-9(2)13-7-10(8-13)11(14)6-12(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyJUAAWTMQQUKASB-UHFFFAOYSA-N
XLogP2.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one (CID 59216544) is 3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one is CC(C)N1CC(C(=O)CC(C)(C)C)C1.
What is the InChIKey of 3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one?
The InChIKey is JUAAWTMQQUKASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-9(2)13-7-10(8-13)11(14)6-12(3,4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one?
3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one has a molecular weight of 197.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one is sourced from PubChem (CID 59216544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).