tert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate

C15H27N3O4 — CID 167190380

IUPACtert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate
SMILESC=CC/N=C(\NC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O4/c1-9-10-16-11(17-12(19)21-14(2,3)4)18(8)13(20)22-15(5,6)7/h9H,1,10H2,2-8H3,(H,16,17,19)
InChIKeyMPZHHKBJIBGZPI-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate

tert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate (PubChem CID 167190380) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate
PubChem CID167190380
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Nametert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate
SMILESC=CC/N=C(\NC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O4/c1-9-10-16-11(17-12(19)21-14(2,3)4)18(8)13(20)22-15(5,6)7/h9H,1,10H2,2-8H3,(H,16,17,19)
InChIKeyMPZHHKBJIBGZPI-UHFFFAOYSA-N
XLogP2.92
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
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-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate (CID 167190380) is tert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate is C=CC/N=C(\NC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate?
The InChIKey is MPZHHKBJIBGZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-9-10-16-11(17-12(19)21-14(2,3)4)18(8)13(20)22-15(5,6)7/h9H,1,10H2,2-8H3,(H,16,17,19).
What are the key properties of tert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate?
tert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate has a molecular weight of 313.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate is sourced from PubChem (CID 167190380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).