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

C19H30N4O6 — CID 142034450

IUPACtert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
SMILESCCCCOC(=O)N(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C19H30N4O6/c1-8-9-13-27-16(25)23(17(26)29-19(5,6)7)14(22-12-10-11-20-22)21-15(24)28-18(2,3)4/h10-12H,8-9,13H2,1-7H3
InChIKeyDWFSKAQWOCTAPK-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.20
Rot. Bonds3

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

tert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate (PubChem CID 142034450) has the molecular formula C19H30N4O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is tert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
PubChem CID142034450
Molecular FormulaC19H30N4O6
Molecular Weight410.47 g/mol
Exact Mass410.22
IUPAC Nametert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
SMILESCCCCOC(=O)N(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C19H30N4O6/c1-8-9-13-27-16(25)23(17(26)29-19(5,6)7)14(22-12-10-11-20-22)21-15(24)28-18(2,3)4/h10-12H,8-9,13H2,1-7H3
InChIKeyDWFSKAQWOCTAPK-UHFFFAOYSA-N
XLogP4.20
TPSA112.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
CID 72830131
tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
CID 23232380
tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate
CID 23231028
tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
CID 68974676
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid
CID 70299667
hexyl pyrazole-1-carboxylate
CID 134846736
tert-butyl pyrazole-1-carboxylate
CID 14499414
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
[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid
CID 175690884
tert-butyl N-(N-ethyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
CID 178113267
tert-butyl N-(1-aminopropan-2-ylidene)carbamate
CID 154034661
[1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate
CID 139935508

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate (CID 142034450) is tert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate is CCCCOC(=O)N(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)n1cccn1.
What is the InChIKey of tert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate?
The InChIKey is DWFSKAQWOCTAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O6/c1-8-9-13-27-16(25)23(17(26)29-19(5,6)7)14(22-12-10-11-20-22)21-15(24)28-18(2,3)4/h10-12H,8-9,13H2,1-7H3.
What are the key properties of tert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate?
tert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate has a molecular weight of 410.47 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 142034450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).