tert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate

C15H23N3O3 — CID 123959845

IUPACtert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=C/N=C(\C=C)NC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O3/c1-6-12(16-7-2)17-13(19)11-9-8-10-18(11)14(20)21-15(3,4)5/h6-7,11H,1-2,8-10H2,3-5H3,(H,16,17,19)
InChIKeyMRKNAZQHPIFIMV-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 123959845) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is tert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID123959845
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nametert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=C/N=C(\C=C)NC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O3/c1-6-12(16-7-2)17-13(19)11-9-8-10-18(11)14(20)21-15(3,4)5/h6-7,11H,1-2,8-10H2,3-5H3,(H,16,17,19)
InChIKeyMRKNAZQHPIFIMV-UHFFFAOYSA-N
XLogP2.23
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate (CID 123959845) is tert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate is C=C/N=C(\C=C)NC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is MRKNAZQHPIFIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-6-12(16-7-2)17-13(19)11-9-8-10-18(11)14(20)21-15(3,4)5/h6-7,11H,1-2,8-10H2,3-5H3,(H,16,17,19).
What are the key properties of tert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123959845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).