tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate

C17H28N4O5 — CID 23232380

IUPACtert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
SMILESCOCCN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C17H28N4O5/c1-16(2,3)25-14(22)19-13(21-10-8-9-18-21)20(11-12-24-7)15(23)26-17(4,5)6/h8-10H,11-12H2,1-7H3/b19-13-
InChIKeyAODQYBBVWFQAHM-UYRXBGFRSA-N
MW368.43 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate

tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate (PubChem CID 23232380) has the molecular formula C17H28N4O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
PubChem CID23232380
Molecular FormulaC17H28N4O5
Molecular Weight368.43 g/mol
Exact Mass368.21
IUPAC Nametert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
SMILESCOCCN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C17H28N4O5/c1-16(2,3)25-14(22)19-13(21-10-8-9-18-21)20(11-12-24-7)15(23)26-17(4,5)6/h8-10H,11-12H2,1-7H3/b19-13-
InChIKeyAODQYBBVWFQAHM-UYRXBGFRSA-N
XLogP2.91
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-(2-methoxyethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
CID 72830131
tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate
CID 23231028
tert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
CID 142034450
tert-butyl N-[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
CID 163756866
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
CID 142034471
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid
CID 70299667
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate
CID 131847008
tert-butyl pyrazole-1-carboxylate
CID 14499414
tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
CID 68974676
tert-butyl N-(N-ethyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
CID 178113267
tert-butyl N-(2-imidazol-1-ylethyl)-N-(2-methoxyethyl)carbamate
CID 156839844
[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid
CID 175690884

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate (CID 23232380) is tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate is COCCN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)n1cccn1.
What is the InChIKey of tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate?
The InChIKey is AODQYBBVWFQAHM-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H28N4O5/c1-16(2,3)25-14(22)19-13(21-10-8-9-18-21)20(11-12-24-7)15(23)26-17(4,5)6/h8-10H,11-12H2,1-7H3/b19-13-.
What are the key properties of tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate?
tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate has a molecular weight of 368.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 23232380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).