[(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate

C14H17NO3 — CID 10083311

IUPAC[(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate
SMILESCC(=O)OCN1C(=O)C(C)(C)[C@@H]1c1ccccc1
InChIInChI=1S/C14H17NO3/c1-10(16)18-9-15-12(14(2,3)13(15)17)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3/t12-/m0/s1
InChIKeyNTGFAFINANHDDU-LBPRGKRZSA-N
MW247.29 g/mol
LogP2.12
Rot. Bonds3

About [(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate

[(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate (PubChem CID 10083311) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is [(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate.

Molecular Properties

Compound Name[(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate
PubChem CID10083311
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name[(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate
SMILESCC(=O)OCN1C(=O)C(C)(C)[C@@H]1c1ccccc1
InChIInChI=1S/C14H17NO3/c1-10(16)18-9-15-12(14(2,3)13(15)17)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3/t12-/m0/s1
InChIKeyNTGFAFINANHDDU-LBPRGKRZSA-N
XLogP2.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one
CID 95788228
(2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one
CID 139076949
[2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate
CID 175276403
(2-oxo-4-phenylazetidin-1-yl)methyl propanoate
CID 10399083
1-(1-amino-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone
CID 58907313
ethyl (2S,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868335
ethyl (2R,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868336
benzyl acetate;molecular nitrogen
CID 174861862
2-phenylethyl acetate
CID 7654
1-diphenylphosphoryl-3,3-dimethyl-4-phenylazetidin-2-one
CID 15185150
[(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate
CID 829189
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846

Frequently Asked Questions

What is the IUPAC name of [(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate?
The IUPAC name of [(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate (CID 10083311) is [(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate.
What is the SMILES notation for [(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate?
The canonical SMILES for [(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate is CC(=O)OCN1C(=O)C(C)(C)[C@@H]1c1ccccc1.
What is the InChIKey of [(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate?
The InChIKey is NTGFAFINANHDDU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(16)18-9-15-12(14(2,3)13(15)17)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3/t12-/m0/s1.
What are the key properties of [(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate?
[(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate has a molecular weight of 247.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate is sourced from PubChem (CID 10083311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).