(3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one

C20H22ClNO2 — CID 11588214

IUPAC(3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one
SMILESCC(C)(Cl)[C@@H]1[C@H](OCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H22ClNO2/c1-20(2,21)18-17(24-14-16-11-7-4-8-12-16)19(23)22(18)13-15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyBXCXPUQDBZXGEV-ROUUACIJSA-N
MW343.85 g/mol
LogP4.00
Rot. Bonds6

About (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one

(3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one (PubChem CID 11588214) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one
PubChem CID11588214
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name(3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one
SMILESCC(C)(Cl)[C@@H]1[C@H](OCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H22ClNO2/c1-20(2,21)18-17(24-14-16-11-7-4-8-12-16)19(23)22(18)13-15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyBXCXPUQDBZXGEV-ROUUACIJSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.00
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,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one (CID 11588214) is (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one is CC(C)(Cl)[C@@H]1[C@H](OCc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one?
The InChIKey is BXCXPUQDBZXGEV-ROUUACIJSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-20(2,21)18-17(24-14-16-11-7-4-8-12-16)19(23)22(18)13-15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one?
(3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one has a molecular weight of 343.85 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 11588214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).