tert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate

C16H23N3O3 — CID 123986280

IUPACtert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate
SMILESC=CC1CC(C(=O)NC2(C#N)CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23N3O3/c1-5-11-8-12(13(20)18-16(10-17)6-7-16)19(9-11)14(21)22-15(2,3)4/h5,11-12H,1,6-9H2,2-4H3,(H,18,20)
InChIKeyASPWNQKOUQQVOD-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate

tert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate (PubChem CID 123986280) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is tert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate
PubChem CID123986280
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nametert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate
SMILESC=CC1CC(C(=O)NC2(C#N)CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23N3O3/c1-5-11-8-12(13(20)18-16(10-17)6-7-16)19(9-11)14(21)22-15(2,3)4/h5,11-12H,1,6-9H2,2-4H3,(H,18,20)
InChIKeyASPWNQKOUQQVOD-UHFFFAOYSA-N
XLogP1.97
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 145623593
tert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium
CID 59623827
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59661302
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59827825
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(chlorocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59827828
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(methylcarbamoyl)cyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59827830
tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten
CID 59847781
tert-butyl (2S)-2-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 68317140
tert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate
CID 69417814
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(methylcarbamoyl)cyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70229201
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70230288
tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 70339975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate (CID 123986280) is tert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate is C=CC1CC(C(=O)NC2(C#N)CC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate?
The InChIKey is ASPWNQKOUQQVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-5-11-8-12(13(20)18-16(10-17)6-7-16)19(9-11)14(21)22-15(2,3)4/h5,11-12H,1,6-9H2,2-4H3,(H,18,20).
What are the key properties of tert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate?
tert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123986280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).