(3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one

C12H10ClNO2 — CID 10537738

IUPAC(3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one
SMILESCO[C@H]1C(=O)N(Cl)[C@H]1C#Cc1ccccc1
InChIInChI=1S/C12H10ClNO2/c1-16-11-10(14(13)12(11)15)8-7-9-5-3-2-4-6-9/h2-6,10-11H,1H3/t10-,11+/m0/s1
InChIKeyCTCPTROJQNVESN-WDEREUQCSA-N
MW235.67 g/mol
LogP1.42
Rot. Bonds1

About (3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one

(3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one (PubChem CID 10537738) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is (3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one
PubChem CID10537738
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Name(3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one
SMILESCO[C@H]1C(=O)N(Cl)[C@H]1C#Cc1ccccc1
InChIInChI=1S/C12H10ClNO2/c1-16-11-10(14(13)12(11)15)8-7-9-5-3-2-4-6-9/h2-6,10-11H,1H3/t10-,11+/m0/s1
InChIKeyCTCPTROJQNVESN-WDEREUQCSA-N
XLogP1.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one?
The IUPAC name of (3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one (CID 10537738) is (3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one is CO[C@H]1C(=O)N(Cl)[C@H]1C#Cc1ccccc1.
What is the InChIKey of (3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one?
The InChIKey is CTCPTROJQNVESN-WDEREUQCSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-16-11-10(14(13)12(11)15)8-7-9-5-3-2-4-6-9/h2-6,10-11H,1H3/t10-,11+/m0/s1.
What are the key properties of (3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one?
(3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one has a molecular weight of 235.67 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one is sourced from PubChem (CID 10537738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).