(2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide

C9H16N2O — CID 135055050

IUPAC(2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide
SMILESCC/C=C/N1CCC[C@H]1C(N)=O
InChIInChI=1S/C9H16N2O/c1-2-3-6-11-7-4-5-8(11)9(10)12/h3,6,8H,2,4-5,7H2,1H3,(H2,10,12)/b6-3+/t8-/m0/s1
InChIKeyBODSKMMGMRDZOR-HFSLJOEWSA-N
MW168.24 g/mol
LogP0.86
Rot. Bonds3

About (2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide

(2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide (PubChem CID 135055050) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide
PubChem CID135055050
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide
SMILESCC/C=C/N1CCC[C@H]1C(N)=O
InChIInChI=1S/C9H16N2O/c1-2-3-6-11-7-4-5-8(11)9(10)12/h3,6,8H,2,4-5,7H2,1H3,(H2,10,12)/b6-3+/t8-/m0/s1
InChIKeyBODSKMMGMRDZOR-HFSLJOEWSA-N
XLogP0.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide (CID 135055050) is (2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide is CC/C=C/N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide?
The InChIKey is BODSKMMGMRDZOR-HFSLJOEWSA-N. The full InChI is InChI=1S/C9H16N2O/c1-2-3-6-11-7-4-5-8(11)9(10)12/h3,6,8H,2,4-5,7H2,1H3,(H2,10,12)/b6-3+/t8-/m0/s1.
What are the key properties of (2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide?
(2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide has a molecular weight of 168.24 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-but-1-enyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135055050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).