(3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one

C9H15NO2 — CID 70510791

IUPAC(3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one
SMILESC=CC[C@@H]1NC(=O)[C@@H]1C(C)(C)O
InChIInChI=1S/C9H15NO2/c1-4-5-6-7(8(11)10-6)9(2,3)12/h4,6-7,12H,1,5H2,2-3H3,(H,10,11)/t6-,7+/m0/s1
InChIKeyUHXLXNWEQZMPKE-NKWVEPMBSA-N
MW169.22 g/mol
LogP0.45
Rot. Bonds3

About (3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one

(3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one (PubChem CID 70510791) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one
PubChem CID70510791
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one
SMILESC=CC[C@@H]1NC(=O)[C@@H]1C(C)(C)O
InChIInChI=1S/C9H15NO2/c1-4-5-6-7(8(11)10-6)9(2,3)12/h4,6-7,12H,1,5H2,2-3H3,(H,10,11)/t6-,7+/m0/s1
InChIKeyUHXLXNWEQZMPKE-NKWVEPMBSA-N
XLogP0.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one?
The IUPAC name of (3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one (CID 70510791) is (3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one?
The canonical SMILES for (3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one is C=CC[C@@H]1NC(=O)[C@@H]1C(C)(C)O.
What is the InChIKey of (3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one?
The InChIKey is UHXLXNWEQZMPKE-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-5-6-7(8(11)10-6)9(2,3)12/h4,6-7,12H,1,5H2,2-3H3,(H,10,11)/t6-,7+/m0/s1.
What are the key properties of (3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one?
(3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one has a molecular weight of 169.22 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2-hydroxypropan-2-yl)-4-prop-2-enylazetidin-2-one is sourced from PubChem (CID 70510791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).