(3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-propan-2-ylazetidin-2-one

C16H22ClNO2 — CID 11289443

IUPAC(3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-propan-2-ylazetidin-2-one
SMILESCC(C)N1C(=O)[C@@H](OCc2ccccc2)[C@H]1C(C)(C)Cl
InChIInChI=1S/C16H22ClNO2/c1-11(2)18-14(16(3,4)17)13(15(18)19)20-10-12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3/t13-,14-/m0/s1
InChIKeyQDXDJXQWIYOZSK-KBPBESRZSA-N
MW295.81 g/mol
LogP3.21
Rot. Bonds5

About (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-propan-2-ylazetidin-2-one

(3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-propan-2-ylazetidin-2-one (PubChem CID 11289443) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-propan-2-ylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-propan-2-ylazetidin-2-one
PubChem CID11289443
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name(3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-propan-2-ylazetidin-2-one
SMILESCC(C)N1C(=O)[C@@H](OCc2ccccc2)[C@H]1C(C)(C)Cl
InChIInChI=1S/C16H22ClNO2/c1-11(2)18-14(16(3,4)17)13(15(18)19)20-10-12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3/t13-,14-/m0/s1
InChIKeyQDXDJXQWIYOZSK-KBPBESRZSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one
CID 139095407
(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-Fluorophenyl)methoxy]azetidin-1-YL}butan-1-one
CID 53034649
1-{3-[(4-Chlorophenyl)methoxy]azetidin-1-YL}butan-1-one
CID 53034674
3-[(2R)-1-methylpiperidin-2-yl]-1-(3-phenylmethoxyazetidin-1-yl)propan-1-one
CID 97200599
(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
(3S,4S)-4-(1,1-difluoroethyl)-3-phenylmethoxyazetidin-2-one
CID 68945032
(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-(3,3,3-trifluoropropyl)azetidin-2-one
CID 130192775

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-propan-2-ylazetidin-2-one?
The IUPAC name of (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-propan-2-ylazetidin-2-one (CID 11289443) is (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-propan-2-ylazetidin-2-one.
What is the SMILES notation for (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-propan-2-ylazetidin-2-one?
The canonical SMILES for (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-propan-2-ylazetidin-2-one is CC(C)N1C(=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-propan-2-ylazetidin-2-one?
The InChIKey is QDXDJXQWIYOZSK-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11(2)18-14(16(3,4)17)13(15(18)19)20-10-12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-propan-2-ylazetidin-2-one?
(3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-propan-2-ylazetidin-2-one has a molecular weight of 295.81 g/mol, XLogP of 3.21, 5 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-propan-2-ylazetidin-2-one is sourced from PubChem (CID 11289443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).