2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid

C15H23NO4 — CID 70431367

IUPAC2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid
SMILESC=CC[C@@H]1[C@@H](C(C)(C)O)C(=O)N1C(C(=O)O)=C(C)CC
InChIInChI=1S/C15H23NO4/c1-6-8-10-11(15(4,5)20)13(17)16(10)12(14(18)19)9(3)7-2/h6,10-11,20H,1,7-8H2,2-5H3,(H,18,19)/t10-,11-/m1/s1
InChIKeyOKDZMHMKQXGTEL-GHMZBOCLSA-N
MW281.35 g/mol
LogP1.93
Rot. Bonds6

About 2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid

2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid (PubChem CID 70431367) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid
PubChem CID70431367
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid
SMILESC=CC[C@@H]1[C@@H](C(C)(C)O)C(=O)N1C(C(=O)O)=C(C)CC
InChIInChI=1S/C15H23NO4/c1-6-8-10-11(15(4,5)20)13(17)16(10)12(14(18)19)9(3)7-2/h6,10-11,20H,1,7-8H2,2-5H3,(H,18,19)/t10-,11-/m1/s1
InChIKeyOKDZMHMKQXGTEL-GHMZBOCLSA-N
XLogP1.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid?
The IUPAC name of 2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid (CID 70431367) is 2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid.
What is the SMILES notation for 2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid?
The canonical SMILES for 2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid is C=CC[C@@H]1[C@@H](C(C)(C)O)C(=O)N1C(C(=O)O)=C(C)CC.
What is the InChIKey of 2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid?
The InChIKey is OKDZMHMKQXGTEL-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H23NO4/c1-6-8-10-11(15(4,5)20)13(17)16(10)12(14(18)19)9(3)7-2/h6,10-11,20H,1,7-8H2,2-5H3,(H,18,19)/t10-,11-/m1/s1.
What are the key properties of 2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid?
2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 70431367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).