(3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one

C16H20ClNO2 — CID 11335364

IUPAC(3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](OCc2ccccc2)[C@H]1C(C)(C)Cl
InChIInChI=1S/C16H20ClNO2/c1-4-10-18-14(16(2,3)17)13(15(18)19)20-11-12-8-6-5-7-9-12/h4-9,13-14H,1,10-11H2,2-3H3/t13-,14-/m0/s1
InChIKeyQRMDQLFSRIJPHV-KBPBESRZSA-N
MW293.79 g/mol
LogP2.99
Rot. Bonds6

About (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one

(3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one (PubChem CID 11335364) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
PubChem CID11335364
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name(3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](OCc2ccccc2)[C@H]1C(C)(C)Cl
InChIInChI=1S/C16H20ClNO2/c1-4-10-18-14(16(2,3)17)13(15(18)19)20-11-12-8-6-5-7-9-12/h4-9,13-14H,1,10-11H2,2-3H3/t13-,14-/m0/s1
InChIKeyQRMDQLFSRIJPHV-KBPBESRZSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10521752
(3S,4S)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10617763
(3S,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 134835524
(3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one
CID 139095407
(3S,4S)-4-[(pentafluoro-lambda6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
CID 139193507
(3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-phenylmethoxyazetidin-2-one
CID 11290618
(2R,3S)-3-chloro-1-morpholin-4-yl-2-phenylmethoxypent-4-en-1-one
CID 11347415
(2R,3R)-3-chloro-1-morpholin-4-yl-2-phenylmethoxypent-4-en-1-one
CID 15500414
1-{3-[(4-Chlorophenyl)methoxy]azetidin-1-YL}butan-1-one
CID 53034674
(3R,4R)-4-(1,1-difluoroethyl)-3-phenylmethoxyazetidin-2-one
CID 57784712
(3R,4R)-3-(Benzyloxy)-4-[(1S)-1-fluoroethyl]-3-methyl-2-azetidinone
CID 57785014
4-(1,1-Difluoroethyl)-3-phenylmethoxyazetidin-2-one
CID 68945030

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one?
The IUPAC name of (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one (CID 11335364) is (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one?
The canonical SMILES for (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one is C=CCN1C(=O)[C@@H](OCc2ccccc2)[C@H]1C(C)(C)Cl.
What is the InChIKey of (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one?
The InChIKey is QRMDQLFSRIJPHV-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-4-10-18-14(16(2,3)17)13(15(18)19)20-11-12-8-6-5-7-9-12/h4-9,13-14H,1,10-11H2,2-3H3/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one?
(3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one has a molecular weight of 293.79 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one is sourced from PubChem (CID 11335364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).