(3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide

C14H26N2O — CID 147479982

IUPAC(3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CC[C@H]1CN(C)C[C@@]1(C)C(=O)NC(C)(C)C
InChIInChI=1S/C14H26N2O/c1-7-8-11-9-16(6)10-14(11,5)12(17)15-13(2,3)4/h7,11H,1,8-10H2,2-6H3,(H,15,17)/t11-,14+/m0/s1
InChIKeyFDLDYOWYTFZIBT-SMDDNHRTSA-N
MW238.37 g/mol
LogP2.05
Rot. Bonds3

About (3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide

(3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 147479982) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is (3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide
PubChem CID147479982
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name(3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CC[C@H]1CN(C)C[C@@]1(C)C(=O)NC(C)(C)C
InChIInChI=1S/C14H26N2O/c1-7-8-11-9-16(6)10-14(11,5)12(17)15-13(2,3)4/h7,11H,1,8-10H2,2-6H3,(H,15,17)/t11-,14+/m0/s1
InChIKeyFDLDYOWYTFZIBT-SMDDNHRTSA-N
XLogP2.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.05
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 (3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide (CID 147479982) is (3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide is C=CC[C@H]1CN(C)C[C@@]1(C)C(=O)NC(C)(C)C.
What is the InChIKey of (3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide?
The InChIKey is FDLDYOWYTFZIBT-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H26N2O/c1-7-8-11-9-16(6)10-14(11,5)12(17)15-13(2,3)4/h7,11H,1,8-10H2,2-6H3,(H,15,17)/t11-,14+/m0/s1.
What are the key properties of (3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide?
(3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 238.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 147479982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).