1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one

C13H23NO — CID 129178321

IUPAC1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CC(C)(C)CCC)C1
InChIInChI=1S/C13H23NO/c1-5-7-13(3,4)8-11-9-14(10-11)12(15)6-2/h6,11H,2,5,7-10H2,1,3-4H3
InChIKeyIWFGECVDUUPTJI-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.85
Rot. Bonds5

About 1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one

1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one (PubChem CID 129178321) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one
PubChem CID129178321
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CC(C)(C)CCC)C1
InChIInChI=1S/C13H23NO/c1-5-7-13(3,4)8-11-9-14(10-11)12(15)6-2/h6,11H,2,5,7-10H2,1,3-4H3
InChIKeyIWFGECVDUUPTJI-UHFFFAOYSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-methylpropyl)azetidin-1-yl]prop-2-en-1-one
CID 130318558
1-(3-butylpyrrolidin-1-yl)prop-2-en-1-one
CID 177023076
1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen
CID 144771107
ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen
CID 178119355
1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one
CID 167098401
1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 127014556
1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one
CID 170360550
1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one
CID 167098415
1-(3-ethylazepan-1-yl)prop-2-en-1-one
CID 130328432
(1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate
CID 118494360
tert-butyl N-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]carbamate
CID 178119540
1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 102367454

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one (CID 129178321) is 1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CC(C)(C)CCC)C1.
What is the InChIKey of 1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one?
The InChIKey is IWFGECVDUUPTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-7-13(3,4)8-11-9-14(10-11)12(15)6-2/h6,11H,2,5,7-10H2,1,3-4H3.
What are the key properties of 1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one?
1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 129178321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).