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

C16H29N3O6 — CID 57268118

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O6/c1-14(2,3)23-11(20)18-10(17)19(12(21)24-15(4,5)6)13(22)25-16(7,8)9/h1-9H3,(H2,17,18,20)
InChIKeyIICWVAOHGWDBCC-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.41
Rot. Bonds

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

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 57268118) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID57268118
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O6/c1-14(2,3)23-11(20)18-10(17)19(12(21)24-15(4,5)6)13(22)25-16(7,8)9/h1-9H3,(H2,17,18,20)
InChIKeyIICWVAOHGWDBCC-UHFFFAOYSA-N
XLogP3.41
TPSA120.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

tert-butyl N-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 4124838
N,N'-Di-Boc-guanidine
CID 9648359
N,N',N''-Tri-Boc-guanidine
CID 10570451
CID 6015980
CID 6015980
N,N-Bis-Boc-guanidine
CID 17809730
tert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
CID 18783427
tert-butyl N-(N'-methylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 19699347
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(N'-prop-2-ynylcarbamimidoyl)carbamate
CID 21712854
tert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
CID 22864908
(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 54197774
1,1-Dimethyl-2,3-bis(tert-butyloxycarbonyl)guanidine
CID 54210895
N-Methyl-N-,N'-,N"-Tri-Boc-Guanidine
CID 54254056

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 57268118) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N=C(N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is IICWVAOHGWDBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-14(2,3)23-11(20)18-10(17)19(12(21)24-15(4,5)6)13(22)25-16(7,8)9/h1-9H3,(H2,17,18,20).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 359.42 g/mol, XLogP of 3.41, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 57268118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).