(2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane

C18H40N2O2 — CID 160876284

IUPAC(2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane
SMILESC.C/C=C/C(=O)N1C[C@@H](C)C[C@H]1C(=O)NC.CC.CC.CC
InChIInChI=1S/C11H18N2O2.3C2H6.CH4/c1-4-5-10(14)13-7-8(2)6-9(13)11(15)12-3;3*1-2;/h4-5,8-9H,6-7H2,1-3H3,(H,12,15);3*1-2H3;1H4/b5-4+;;;;/t8-,9-;;;;/m0..../s1
InChIKeySMKZBOXZIHIZCP-AFFNDPQCSA-N
MW316.53 g/mol
LogP4.26
Rot. Bonds2

About (2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane

(2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane (PubChem CID 160876284) has the molecular formula C18H40N2O2 and a molecular weight of 316.53 g/mol. Its IUPAC name is (2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane.

Molecular Properties

Compound Name(2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane
PubChem CID160876284
Molecular FormulaC18H40N2O2
Molecular Weight316.53 g/mol
Exact Mass316.31
IUPAC Name(2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane
SMILESC.C/C=C/C(=O)N1C[C@@H](C)C[C@H]1C(=O)NC.CC.CC.CC
InChIInChI=1S/C11H18N2O2.3C2H6.CH4/c1-4-5-10(14)13-7-8(2)6-9(13)11(15)12-3;3*1-2;/h4-5,8-9H,6-7H2,1-3H3,(H,12,15);3*1-2H3;1H4/b5-4+;;;;/t8-,9-;;;;/m0..../s1
InChIKeySMKZBOXZIHIZCP-AFFNDPQCSA-N
XLogP4.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane?
The IUPAC name of (2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane (CID 160876284) is (2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane.
What is the SMILES notation for (2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane?
The canonical SMILES for (2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane is C.C/C=C/C(=O)N1C[C@@H](C)C[C@H]1C(=O)NC.CC.CC.CC.
What is the InChIKey of (2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane?
The InChIKey is SMKZBOXZIHIZCP-AFFNDPQCSA-N. The full InChI is InChI=1S/C11H18N2O2.3C2H6.CH4/c1-4-5-10(14)13-7-8(2)6-9(13)11(15)12-3;3*1-2;/h4-5,8-9H,6-7H2,1-3H3,(H,12,15);3*1-2H3;1H4/b5-4+;;;;/t8-,9-;;;;/m0..../s1.
What are the key properties of (2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane?
(2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane has a molecular weight of 316.53 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(E)-but-2-enoyl]-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane is sourced from PubChem (CID 160876284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).