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

C14H23N3O4 — CID 46210659

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-ynylcarbamimidoyl]carbamate
SMILESC#CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O4/c1-8-9-15-10(16-11(18)20-13(2,3)4)17-12(19)21-14(5,6)7/h1H,9H2,2-7H3,(H2,15,16,17,18,19)
InChIKeyKAWJOFVUDUOOPJ-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.03
Rot. Bonds1

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

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-ynylcarbamimidoyl]carbamate (PubChem CID 46210659) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-ynylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-ynylcarbamimidoyl]carbamate
PubChem CID46210659
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-ynylcarbamimidoyl]carbamate
SMILESC#CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O4/c1-8-9-15-10(16-11(18)20-13(2,3)4)17-12(19)21-14(5,6)7/h1H,9H2,2-7H3,(H2,15,16,17,18,19)
InChIKeyKAWJOFVUDUOOPJ-UHFFFAOYSA-N
XLogP2.03
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.03
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-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-ynylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-ynylcarbamimidoyl]carbamate (CID 46210659) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-ynylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-ynylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-ynylcarbamimidoyl]carbamate is C#CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-ynylcarbamimidoyl]carbamate?
The InChIKey is KAWJOFVUDUOOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-8-9-15-10(16-11(18)20-13(2,3)4)17-12(19)21-14(5,6)7/h1H,9H2,2-7H3,(H2,15,16,17,18,19).
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-ynylcarbamimidoyl]carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-ynylcarbamimidoyl]carbamate has a molecular weight of 297.36 g/mol, XLogP of 2.03, 1 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]-N'-prop-2-ynylcarbamimidoyl]carbamate is sourced from PubChem (CID 46210659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).