(3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one

C12H17NO6 — CID 138975750

IUPAC(3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one
SMILESCCC1OC1/C=C/C(=O)[C@]1(O)C(=O)N[C@@H](CO)[C@@H]1O
InChIInChI=1S/C12H17NO6/c1-2-7-8(19-7)3-4-9(15)12(18)10(16)6(5-14)13-11(12)17/h3-4,6-8,10,14,16,18H,2,5H2,1H3,(H,13,17)/b4-3+/t6-,7?,8?,10-,12+/m0/s1
InChIKeyVNHRQYTUILPWAZ-GADCNRDSSA-N
MW271.27 g/mol
LogP-2.13
Rot. Bonds5

About (3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one

(3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 138975750) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is (3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one
PubChem CID138975750
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name(3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one
SMILESCCC1OC1/C=C/C(=O)[C@]1(O)C(=O)N[C@@H](CO)[C@@H]1O
InChIInChI=1S/C12H17NO6/c1-2-7-8(19-7)3-4-9(15)12(18)10(16)6(5-14)13-11(12)17/h3-4,6-8,10,14,16,18H,2,5H2,1H3,(H,13,17)/b4-3+/t6-,7?,8?,10-,12+/m0/s1
InChIKeyVNHRQYTUILPWAZ-GADCNRDSSA-N
XLogP-2.13
TPSA119.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of (3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one (CID 138975750) is (3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for (3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one is CCC1OC1/C=C/C(=O)[C@]1(O)C(=O)N[C@@H](CO)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is VNHRQYTUILPWAZ-GADCNRDSSA-N. The full InChI is InChI=1S/C12H17NO6/c1-2-7-8(19-7)3-4-9(15)12(18)10(16)6(5-14)13-11(12)17/h3-4,6-8,10,14,16,18H,2,5H2,1H3,(H,13,17)/b4-3+/t6-,7?,8?,10-,12+/m0/s1.
What are the key properties of (3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one?
(3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 271.27 g/mol, XLogP of -2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 138975750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).