(2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid

C17H29N2O4P — CID 143671437

IUPAC(2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid
SMILESC=C.C=CCPCCC(=O)N1CCC[C@H]1C(=O)NC1CC1.O=CO
InChIInChI=1S/C14H23N2O2P.C2H4.CH2O2/c1-2-9-19-10-7-13(17)16-8-3-4-12(16)14(18)15-11-5-6-11;1-2;2-1-3/h2,11-12,19H,1,3-10H2,(H,15,18);1-2H2;1H,(H,2,3)/t12-;;/m0../s1
InChIKeyPCEFUWLFJVQYGF-LTCKWSDVSA-N
MW356.40 g/mol
LogP2.01
Rot. Bonds7

About (2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid

(2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid (PubChem CID 143671437) has the molecular formula C17H29N2O4P and a molecular weight of 356.40 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid
PubChem CID143671437
Molecular FormulaC17H29N2O4P
Molecular Weight356.40 g/mol
Exact Mass356.19
IUPAC Name(2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid
SMILESC=C.C=CCPCCC(=O)N1CCC[C@H]1C(=O)NC1CC1.O=CO
InChIInChI=1S/C14H23N2O2P.C2H4.CH2O2/c1-2-9-19-10-7-13(17)16-8-3-4-12(16)14(18)15-11-5-6-11;1-2;2-1-3/h2,11-12,19H,1,3-10H2,(H,15,18);1-2H2;1H,(H,2,3)/t12-;;/m0../s1
InChIKeyPCEFUWLFJVQYGF-LTCKWSDVSA-N
XLogP2.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid?
The IUPAC name of (2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid (CID 143671437) is (2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid.
What is the SMILES notation for (2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid?
The canonical SMILES for (2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid is C=C.C=CCPCCC(=O)N1CCC[C@H]1C(=O)NC1CC1.O=CO.
What is the InChIKey of (2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid?
The InChIKey is PCEFUWLFJVQYGF-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H23N2O2P.C2H4.CH2O2/c1-2-9-19-10-7-13(17)16-8-3-4-12(16)14(18)15-11-5-6-11;1-2;2-1-3/h2,11-12,19H,1,3-10H2,(H,15,18);1-2H2;1H,(H,2,3)/t12-;;/m0../s1.
What are the key properties of (2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid?
(2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid has a molecular weight of 356.40 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid is sourced from PubChem (CID 143671437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).