tert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C15H29N3O4 — CID 130004377

IUPACtert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCCC(C)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O4/c1-9-10(2)16-11(17-12(19)21-14(3,4)5)18-13(20)22-15(6,7)8/h10H,9H2,1-8H3,(H2,16,17,18,19,20)
InChIKeyKNFMXCBFFLHQQC-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 130004377) has the molecular formula C15H29N3O4 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID130004377
Molecular FormulaC15H29N3O4
Molecular Weight315.41 g/mol
Exact Mass315.22
IUPAC Nametert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCCC(C)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O4/c1-9-10(2)16-11(17-12(19)21-14(3,4)5)18-13(20)22-15(6,7)8/h10H,9H2,1-8H3,(H2,16,17,18,19,20)
InChIKeyKNFMXCBFFLHQQC-UHFFFAOYSA-N
XLogP3.19
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.19
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 130004377) is tert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CCC(C)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is KNFMXCBFFLHQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O4/c1-9-10(2)16-11(17-12(19)21-14(3,4)5)18-13(20)22-15(6,7)8/h10H,9H2,1-8H3,(H2,16,17,18,19,20).
What are the key properties of tert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 315.41 g/mol, XLogP of 3.19, 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'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 130004377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).