(3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one

C11H18ClNO2 — CID 11736407

IUPAC(3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](OC)[C@H]1C(C)(C)CCl
InChIInChI=1S/C11H18ClNO2/c1-5-6-13-9(11(2,3)7-12)8(15-4)10(13)14/h5,8-9H,1,6-7H2,2-4H3/t8-,9-/m0/s1
InChIKeyOAPPVCYYYQUTSB-IUCAKERBSA-N
MW231.72 g/mol
LogP1.66
Rot. Bonds5

About (3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one

(3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one (PubChem CID 11736407) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is (3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one
PubChem CID11736407
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name(3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](OC)[C@H]1C(C)(C)CCl
InChIInChI=1S/C11H18ClNO2/c1-5-6-13-9(11(2,3)7-12)8(15-4)10(13)14/h5,8-9H,1,6-7H2,2-4H3/t8-,9-/m0/s1
InChIKeyOAPPVCYYYQUTSB-IUCAKERBSA-N
XLogP1.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 51.66
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)-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,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-[(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,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one?
The IUPAC name of (3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one (CID 11736407) is (3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one?
The canonical SMILES for (3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one is C=CCN1C(=O)[C@@H](OC)[C@H]1C(C)(C)CCl.
What is the InChIKey of (3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one?
The InChIKey is OAPPVCYYYQUTSB-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18ClNO2/c1-5-6-13-9(11(2,3)7-12)8(15-4)10(13)14/h5,8-9H,1,6-7H2,2-4H3/t8-,9-/m0/s1.
What are the key properties of (3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one?
(3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one has a molecular weight of 231.72 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1-chloro-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one is sourced from PubChem (CID 11736407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).