(3S,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide

C13H24N2O — CID 147944552

IUPAC(3S,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CC[C@H]1CNC[C@@]1(C)C(=O)NC(C)(C)C
InChIInChI=1S/C13H24N2O/c1-6-7-10-8-14-9-13(10,5)11(16)15-12(2,3)4/h6,10,14H,1,7-9H2,2-5H3,(H,15,16)/t10-,13+/m0/s1
InChIKeyIMKJDGBKIPZELI-GXFFZTMASA-N
MW224.35 g/mol
LogP1.70
Rot. Bonds3

About (3S,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide

(3S,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 147944552) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is (3S,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide
PubChem CID147944552
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name(3S,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CC[C@H]1CNC[C@@]1(C)C(=O)NC(C)(C)C
InChIInChI=1S/C13H24N2O/c1-6-7-10-8-14-9-13(10,5)11(16)15-12(2,3)4/h6,10,14H,1,7-9H2,2-5H3,(H,15,16)/t10-,13+/m0/s1
InChIKeyIMKJDGBKIPZELI-GXFFZTMASA-N
XLogP1.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.70
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,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide (CID 147944552) is (3S,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide is C=CC[C@H]1CNC[C@@]1(C)C(=O)NC(C)(C)C.
What is the InChIKey of (3S,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide?
The InChIKey is IMKJDGBKIPZELI-GXFFZTMASA-N. The full InChI is InChI=1S/C13H24N2O/c1-6-7-10-8-14-9-13(10,5)11(16)15-12(2,3)4/h6,10,14H,1,7-9H2,2-5H3,(H,15,16)/t10-,13+/m0/s1.
What are the key properties of (3S,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide?
(3S,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 224.35 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-tert-butyl-3-methyl-4-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 147944552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).