tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate

C14H25N3O4 — CID 177428553

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-8-9-17(12(19)21-14(5,6)7)10(15)16-11(18)20-13(2,3)4/h8H,1,9H2,2-7H3,(H2,15,16,18)
InChIKeyZCABTQOLLDECHV-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate (PubChem CID 177428553) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
PubChem CID177428553
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-8-9-17(12(19)21-14(5,6)7)10(15)16-11(18)20-13(2,3)4/h8H,1,9H2,2-7H3,(H2,15,16,18)
InChIKeyZCABTQOLLDECHV-UHFFFAOYSA-N
XLogP2.87
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate (CID 177428553) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CC=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
The InChIKey is ZCABTQOLLDECHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-8-9-17(12(19)21-14(5,6)7)10(15)16-11(18)20-13(2,3)4/h8H,1,9H2,2-7H3,(H2,15,16,18).
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate has a molecular weight of 299.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 177428553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).