tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate

C15H29N3O4 — CID 157243126

IUPACtert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate
SMILESCC(C)N(C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O4/c1-10(2)18(9)11(16-12(19)21-14(3,4)5)17-13(20)22-15(6,7)8/h10H,1-9H3,(H,16,17,19,20)
InChIKeyAFCPZKXBAXKXDO-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.14
Rot. Bonds1

About tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate

tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate (PubChem CID 157243126) has the molecular formula C15H29N3O4 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate
PubChem CID157243126
Molecular FormulaC15H29N3O4
Molecular Weight315.41 g/mol
Exact Mass315.22
IUPAC Nametert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate
SMILESCC(C)N(C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O4/c1-10(2)18(9)11(16-12(19)21-14(3,4)5)17-13(20)22-15(6,7)8/h10H,1-9H3,(H,16,17,19,20)
InChIKeyAFCPZKXBAXKXDO-UHFFFAOYSA-N
XLogP3.14
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 11087426
tert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 23281124
tert-butyl (NE)-N-[diethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 11099097
tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate
CID 123191301
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 5365171
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
CID 10710322
1-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]cyclopropane-1-carboxylic acid
CID 76811167
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-prop-2-enylsulfanylmethylidene]carbamate
CID 22747899
methyl (2R)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 89413297
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073
tert-butyl N-(2-bromoacetyl)carbamate
CID 46224013

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate (CID 157243126) is tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate is CC(C)N(C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate?
The InChIKey is AFCPZKXBAXKXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O4/c1-10(2)18(9)11(16-12(19)21-14(3,4)5)17-13(20)22-15(6,7)8/h10H,1-9H3,(H,16,17,19,20).
What are the key properties of tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate?
tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate has a molecular weight of 315.41 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate is sourced from PubChem (CID 157243126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).