(3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one

C10H18ClNO2 — CID 102396359

IUPAC(3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one
SMILESCCCCN1C(=O)[C@@H](OC)[C@H]1[C@H](C)Cl
InChIInChI=1S/C10H18ClNO2/c1-4-5-6-12-8(7(2)11)9(14-3)10(12)13/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyHOFLKDAPYCHUKZ-YIZRAAEISA-N
MW219.71 g/mol
LogP1.64
Rot. Bonds5

About (3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one

(3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one (PubChem CID 102396359) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is (3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one
PubChem CID102396359
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name(3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one
SMILESCCCCN1C(=O)[C@@H](OC)[C@H]1[C@H](C)Cl
InChIInChI=1S/C10H18ClNO2/c1-4-5-6-12-8(7(2)11)9(14-3)10(12)13/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyHOFLKDAPYCHUKZ-YIZRAAEISA-N
XLogP1.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one?
The IUPAC name of (3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one (CID 102396359) is (3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one?
The canonical SMILES for (3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one is CCCCN1C(=O)[C@@H](OC)[C@H]1[C@H](C)Cl.
What is the InChIKey of (3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one?
The InChIKey is HOFLKDAPYCHUKZ-YIZRAAEISA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-4-5-6-12-8(7(2)11)9(14-3)10(12)13/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m0/s1.
What are the key properties of (3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one?
(3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one has a molecular weight of 219.71 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-butyl-4-[(1S)-1-chloroethyl]-3-methoxyazetidin-2-one is sourced from PubChem (CID 102396359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).