(3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one

C12H20ClNO2 — CID 46930271

IUPAC(3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](OC)[C@H]1[C@@H](Cl)CC(C)C
InChIInChI=1S/C12H20ClNO2/c1-5-6-14-10(9(13)7-8(2)3)11(16-4)12(14)15/h5,8-11H,1,6-7H2,2-4H3/t9-,10+,11-/m0/s1
InChIKeySVDBOWVXWDBWNU-AXFHLTTASA-N
MW245.75 g/mol
LogP2.05
Rot. Bonds6

About (3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one

(3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one (PubChem CID 46930271) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is (3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one
PubChem CID46930271
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name(3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](OC)[C@H]1[C@@H](Cl)CC(C)C
InChIInChI=1S/C12H20ClNO2/c1-5-6-14-10(9(13)7-8(2)3)11(16-4)12(14)15/h5,8-11H,1,6-7H2,2-4H3/t9-,10+,11-/m0/s1
InChIKeySVDBOWVXWDBWNU-AXFHLTTASA-N
XLogP2.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one?
The IUPAC name of (3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one (CID 46930271) is (3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one?
The canonical SMILES for (3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one is C=CCN1C(=O)[C@@H](OC)[C@H]1[C@@H](Cl)CC(C)C.
What is the InChIKey of (3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one?
The InChIKey is SVDBOWVXWDBWNU-AXFHLTTASA-N. The full InChI is InChI=1S/C12H20ClNO2/c1-5-6-14-10(9(13)7-8(2)3)11(16-4)12(14)15/h5,8-11H,1,6-7H2,2-4H3/t9-,10+,11-/m0/s1.
What are the key properties of (3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one?
(3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one has a molecular weight of 245.75 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(1S)-1-chloro-3-methylbutyl]-3-methoxy-1-prop-2-enylazetidin-2-one is sourced from PubChem (CID 46930271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).