(3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one

C15H19NO2 — CID 134993992

IUPAC(3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one
SMILESC[C@H](O)/C=C/[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1C
InChIInChI=1S/C15H19NO2/c1-11(17)8-9-14-12(2)16(15(14)18)10-13-6-4-3-5-7-13/h3-9,11-12,14,17H,10H2,1-2H3/b9-8+/t11-,12-,14-/m0/s1
InChIKeyDDCDFMAQEDYDGX-VFOUYEJOSA-N
MW245.32 g/mol
LogP1.97
Rot. Bonds4

About (3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one

(3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one (PubChem CID 134993992) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one
PubChem CID134993992
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one
SMILESC[C@H](O)/C=C/[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1C
InChIInChI=1S/C15H19NO2/c1-11(17)8-9-14-12(2)16(15(14)18)10-13-6-4-3-5-7-13/h3-9,11-12,14,17H,10H2,1-2H3/b9-8+/t11-,12-,14-/m0/s1
InChIKeyDDCDFMAQEDYDGX-VFOUYEJOSA-N
XLogP1.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one?
The IUPAC name of (3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one (CID 134993992) is (3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one?
The canonical SMILES for (3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one is C[C@H](O)/C=C/[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1C.
What is the InChIKey of (3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one?
The InChIKey is DDCDFMAQEDYDGX-VFOUYEJOSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11(17)8-9-14-12(2)16(15(14)18)10-13-6-4-3-5-7-13/h3-9,11-12,14,17H,10H2,1-2H3/b9-8+/t11-,12-,14-/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one?
(3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one has a molecular weight of 245.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-3-[(E,3S)-3-hydroxybut-1-enyl]-4-methylazetidin-2-one is sourced from PubChem (CID 134993992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).