(3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one

C14H18ClNO2 — CID 46856404

IUPAC(3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one
SMILESCOCCN1C(=O)[C@@H](CCCl)[C@@H]1c1ccccc1
InChIInChI=1S/C14H18ClNO2/c1-18-10-9-16-13(11-5-3-2-4-6-11)12(7-8-15)14(16)17/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyMSEQPWUENJUSFI-STQMWFEESA-N
MW267.76 g/mol
LogP2.46
Rot. Bonds6

About (3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one

(3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one (PubChem CID 46856404) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one
PubChem CID46856404
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one
SMILESCOCCN1C(=O)[C@@H](CCCl)[C@@H]1c1ccccc1
InChIInChI=1S/C14H18ClNO2/c1-18-10-9-16-13(11-5-3-2-4-6-11)12(7-8-15)14(16)17/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyMSEQPWUENJUSFI-STQMWFEESA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one?
The IUPAC name of (3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one (CID 46856404) is (3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one.
What is the SMILES notation for (3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one?
The canonical SMILES for (3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one is COCCN1C(=O)[C@@H](CCCl)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one?
The InChIKey is MSEQPWUENJUSFI-STQMWFEESA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-18-10-9-16-13(11-5-3-2-4-6-11)12(7-8-15)14(16)17/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one?
(3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one has a molecular weight of 267.76 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one is sourced from PubChem (CID 46856404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).