tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten

C17H25N2O4W- — CID 59847781

IUPACtert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten
SMILESC=C[C@@H]1CC1(NC(=O)[C@@H]1C[CH-]CN1C(=O)OC(C)(C)C)C(C)=O.[W]
InChIInChI=1S/C17H25N2O4.W/c1-6-12-10-17(12,11(2)20)18-14(21)13-8-7-9-19(13)15(22)23-16(3,4)5;/h6-7,12-13H,1,8-10H2,2-5H3,(H,18,21);/q-1;/t12-,13+,17?;/m1./s1
InChIKeyXSOYHXDJAAMMCO-JAMJLSRGSA-N
MW505.24 g/mol
LogP1.85
Rot. Bonds4

About tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten

tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten (PubChem CID 59847781) has the molecular formula C17H25N2O4W- and a molecular weight of 505.24 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten
PubChem CID59847781
Molecular FormulaC17H25N2O4W-
Molecular Weight505.24 g/mol
Exact Mass505.13
IUPAC Nametert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten
SMILESC=C[C@@H]1CC1(NC(=O)[C@@H]1C[CH-]CN1C(=O)OC(C)(C)C)C(C)=O.[W]
InChIInChI=1S/C17H25N2O4.W/c1-6-12-10-17(12,11(2)20)18-14(21)13-8-7-9-19(13)15(22)23-16(3,4)5;/h6-7,12-13H,1,8-10H2,2-5H3,(H,18,21);/q-1;/t12-,13+,17?;/m1./s1
InChIKeyXSOYHXDJAAMMCO-JAMJLSRGSA-N
XLogP1.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten with MolForge

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Related Compounds

tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate
CID 22863452
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-acetyl-18-methanidyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;carbanide;yttrium
CID 57773817
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-acetyl-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 57773818
(2S,4R)-1-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N,4-dimethylpyrrolidine-1,2-dicarboxamide
CID 57816688
N-(1-acetyl-2-ethenylcyclopropyl)-4-methylpyrrolidine-2-carboxamide
CID 57956379
tert-butyl N-[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 58263255
tert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate
CID 58868634
CID 59022322
CID 59022322
tert-butyl N-[(1S,4R,7Z,14S,18R)-4-acetyl-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 59167823
N-(1-acetyl-2-ethenylcyclopropyl)-1,4-dimethylpyrrolidine-2-carboxamide
CID 59169471
tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 59288089
(2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten
CID 59340365

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten (CID 59847781) is tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten is C=C[C@@H]1CC1(NC(=O)[C@@H]1C[CH-]CN1C(=O)OC(C)(C)C)C(C)=O.[W].
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten?
The InChIKey is XSOYHXDJAAMMCO-JAMJLSRGSA-N. The full InChI is InChI=1S/C17H25N2O4.W/c1-6-12-10-17(12,11(2)20)18-14(21)13-8-7-9-19(13)15(22)23-16(3,4)5;/h6-7,12-13H,1,8-10H2,2-5H3,(H,18,21);/q-1;/t12-,13+,17?;/m1./s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten?
tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten has a molecular weight of 505.24 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten is sourced from PubChem (CID 59847781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).