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

C10H16ClNO2 — CID 11816804

IUPAC(3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](OC)[C@H]1C(C)(C)Cl
InChIInChI=1S/C10H16ClNO2/c1-5-6-12-8(10(2,3)11)7(14-4)9(12)13/h5,7-8H,1,6H2,2-4H3/t7-,8-/m0/s1
InChIKeyAIMXJNWKMFVSBT-YUMQZZPRSA-N
MW217.70 g/mol
LogP1.42
Rot. Bonds4

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

(3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one (PubChem CID 11816804) has the molecular formula C10H16ClNO2 and a molecular weight of 217.70 g/mol. Its IUPAC name is (3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one
PubChem CID11816804
Molecular FormulaC10H16ClNO2
Molecular Weight217.70 g/mol
Exact Mass217.09
IUPAC Name(3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](OC)[C@H]1C(C)(C)Cl
InChIInChI=1S/C10H16ClNO2/c1-5-6-12-8(10(2,3)11)7(14-4)9(12)13/h5,7-8H,1,6H2,2-4H3/t7-,8-/m0/s1
InChIKeyAIMXJNWKMFVSBT-YUMQZZPRSA-N
XLogP1.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.42
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'}

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Related Compounds

(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-propan-2-ylazetidin-2-one
CID 11148714
Oappvcyyyqutsb-iucakerbsa-
CID 11736407
(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,4R)-4-tert-butyl-3-methoxy-1-prop-2-enylazetidin-2-one
CID 24805502
(3S,4R)-4-tert-butyl-3-methoxy-1-(2-methylprop-2-enyl)azetidin-2-one
CID 24805703
(3S,4S)-4-(2-chloropropan-2-yl)-1-(2-hydroxyethyl)-3-methoxyazetidin-2-one
CID 25228369
(3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one
CID 46930271

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one?
The IUPAC name of (3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one (CID 11816804) is (3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one?
The canonical SMILES for (3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one is C=CCN1C(=O)[C@@H](OC)[C@H]1C(C)(C)Cl.
What is the InChIKey of (3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one?
The InChIKey is AIMXJNWKMFVSBT-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16ClNO2/c1-5-6-12-8(10(2,3)11)7(14-4)9(12)13/h5,7-8H,1,6H2,2-4H3/t7-,8-/m0/s1.
What are the key properties of (3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one?
(3S,4S)-4-(2-chloropropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one has a molecular weight of 217.70 g/mol, XLogP of 1.42, 4 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-methoxy-1-prop-2-enylazetidin-2-one is sourced from PubChem (CID 11816804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).