(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one

C15H17NO2 — CID 15358909

IUPAC(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one
SMILESC=C(C)[C@H]1[C@H](C(C)=O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H17NO2/c1-10(2)14-13(11(3)17)15(18)16(14)9-12-7-5-4-6-8-12/h4-8,13-14H,1,9H2,2-3H3/t13-,14-/m0/s1
InChIKeySRQPYIQTAFVYCP-KBPBESRZSA-N
MW243.31 g/mol
LogP2.18
Rot. Bonds4

About (3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one

(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one (PubChem CID 15358909) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one
PubChem CID15358909
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one
SMILESC=C(C)[C@H]1[C@H](C(C)=O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H17NO2/c1-10(2)14-13(11(3)17)15(18)16(14)9-12-7-5-4-6-8-12/h4-8,13-14H,1,9H2,2-3H3/t13-,14-/m0/s1
InChIKeySRQPYIQTAFVYCP-KBPBESRZSA-N
XLogP2.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate
CID 15358912
2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid
CID 928429
2-(4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl)acetic acid
CID 3486622
3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82380265
1,3-dibenzyl-5-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 20778181
(4S,5R)-3-benzyl-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
CID 58605835
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134349532
3-acetyl-1-benzylazetidin-2-one
CID 13222627
(3R,4S,6R)-1-benzyl-4-hydroxy-3,6-dimethylpiperidin-2-one
CID 156527480
tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate
CID 11652623
1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CID 66575696

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one?
The IUPAC name of (3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one (CID 15358909) is (3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one.
What is the SMILES notation for (3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one?
The canonical SMILES for (3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one is C=C(C)[C@H]1[C@H](C(C)=O)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one?
The InChIKey is SRQPYIQTAFVYCP-KBPBESRZSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10(2)14-13(11(3)17)15(18)16(14)9-12-7-5-4-6-8-12/h4-8,13-14H,1,9H2,2-3H3/t13-,14-/m0/s1.
What are the key properties of (3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one?
(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one has a molecular weight of 243.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one is sourced from PubChem (CID 15358909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).