(3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one

C9H16ClNO3 — CID 25228369

IUPAC(3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one
SMILESCO[C@@H]1C(=O)N(CCO)[C@@H]1C(C)(C)Cl
InChIInChI=1S/C9H16ClNO3/c1-9(2,10)7-6(14-3)8(13)11(7)4-5-12/h6-7,12H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyLAXLQDRXROMAAB-BQBZGAKWSA-N
MW221.68 g/mol
LogP0.22
Rot. Bonds4

About (3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one

(3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one (PubChem CID 25228369) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is (3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one
PubChem CID25228369
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Name(3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one
SMILESCO[C@@H]1C(=O)N(CCO)[C@@H]1C(C)(C)Cl
InChIInChI=1S/C9H16ClNO3/c1-9(2,10)7-6(14-3)8(13)11(7)4-5-12/h6-7,12H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyLAXLQDRXROMAAB-BQBZGAKWSA-N
XLogP0.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-1-propan-2-ylazetidin-2-one
CID 11148714
(3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-methoxyazetidin-2-one
CID 11425436
(3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one
CID 11816804
(3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-propan-2-ylazetidin-2-one
CID 11241785
(3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one
CID 11390658
(3S,4S)-1-tert-butyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one
CID 11644340
(3S,4S)-4-(2-chloropropan-2-yl)-1-(3-hydroxypropyl)-3-methoxyazetidin-2-one
CID 25228110
(3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one
CID 102396359

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one?
The IUPAC name of (3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one (CID 25228369) is (3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one.
What is the SMILES notation for (3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one?
The canonical SMILES for (3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one is CO[C@@H]1C(=O)N(CCO)[C@@H]1C(C)(C)Cl.
What is the InChIKey of (3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one?
The InChIKey is LAXLQDRXROMAAB-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-9(2,10)7-6(14-3)8(13)11(7)4-5-12/h6-7,12H,4-5H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of (3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one?
(3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one has a molecular weight of 221.68 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one is sourced from PubChem (CID 25228369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).