tert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C15H25N3O4 — CID 158377719

IUPACtert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCC#C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O4/c1-8-9-10-18(13(20)22-15(5,6)7)11(16)17-12(19)21-14(2,3)4/h1H,9-10H2,2-7H3,(H2,16,17,19)
InChIKeyGVKDCXMKVKXXEI-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.71
Rot. Bonds2

About tert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 158377719) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID158377719
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Nametert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCC#C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O4/c1-8-9-10-18(13(20)22-15(5,6)7)11(16)17-12(19)21-14(2,3)4/h1H,9-10H2,2-7H3,(H2,16,17,19)
InChIKeyGVKDCXMKVKXXEI-UHFFFAOYSA-N
XLogP2.71
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.71
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 158377719) is tert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CCC#C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is GVKDCXMKVKXXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-8-9-10-18(13(20)22-15(5,6)7)11(16)17-12(19)21-14(2,3)4/h1H,9-10H2,2-7H3,(H2,16,17,19).
What are the key properties of tert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 311.38 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-3-ynyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 158377719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).