tert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate

C17H31N3O6 — CID 18783427

IUPACtert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
SMILES[H]/N=C(\N(C)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O6/c1-15(2,3)24-12(21)19(10)11(18)20(13(22)25-16(4,5)6)14(23)26-17(7,8)9/h18H,1-10H3/b18-11+
InChIKeyJVISXPKQWBGULL-WOJGMQOQSA-N
MW373.45 g/mol
LogP3.96
Rot. Bonds

About tert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate

tert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate (PubChem CID 18783427) has the molecular formula C17H31N3O6 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
PubChem CID18783427
Molecular FormulaC17H31N3O6
Molecular Weight373.45 g/mol
Exact Mass373.22
IUPAC Nametert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
SMILES[H]/N=C(\N(C)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O6/c1-15(2,3)24-12(21)19(10)11(18)20(13(22)25-16(4,5)6)14(23)26-17(7,8)9/h18H,1-10H3/b18-11+
InChIKeyJVISXPKQWBGULL-WOJGMQOQSA-N
XLogP3.96
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate (CID 18783427) is tert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate is [H]/N=C(\N(C)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate?
The InChIKey is JVISXPKQWBGULL-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H31N3O6/c1-15(2,3)24-12(21)19(10)11(18)20(13(22)25-16(4,5)6)14(23)26-17(7,8)9/h18H,1-10H3/b18-11+.
What are the key properties of tert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate?
tert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate has a molecular weight of 373.45 g/mol, XLogP of 3.96, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate is sourced from PubChem (CID 18783427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).