(3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one

C12H21NO2 — CID 57171460

IUPAC(3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one
SMILESC=CC[C@@H]1C[C@@H](CO)N(CC(C)C)C1=O
InChIInChI=1S/C12H21NO2/c1-4-5-10-6-11(8-14)13(12(10)15)7-9(2)3/h4,9-11,14H,1,5-8H2,2-3H3/t10-,11+/m1/s1
InChIKeyNJWWKOCMGNMASM-MNOVXSKESA-N
MW211.30 g/mol
LogP1.43
Rot. Bonds5

About (3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one

(3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one (PubChem CID 57171460) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one
PubChem CID57171460
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one
SMILESC=CC[C@@H]1C[C@@H](CO)N(CC(C)C)C1=O
InChIInChI=1S/C12H21NO2/c1-4-5-10-6-11(8-14)13(12(10)15)7-9(2)3/h4,9-11,14H,1,5-8H2,2-3H3/t10-,11+/m1/s1
InChIKeyNJWWKOCMGNMASM-MNOVXSKESA-N
XLogP1.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
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 (3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one (CID 57171460) is (3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one is C=CC[C@@H]1C[C@@H](CO)N(CC(C)C)C1=O.
What is the InChIKey of (3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one?
The InChIKey is NJWWKOCMGNMASM-MNOVXSKESA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-5-10-6-11(8-14)13(12(10)15)7-9(2)3/h4,9-11,14H,1,5-8H2,2-3H3/t10-,11+/m1/s1.
What are the key properties of (3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one?
(3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one has a molecular weight of 211.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 57171460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).