[1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate

C18H28N4O6 — CID 139935508

IUPAC[1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate
SMILES[H]/N=C(\NC(=O)OC(C)(OC(=O)CCCCC)C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C18H28N4O6/c1-6-7-8-10-13(23)26-18(5,14(24)27-17(2,3)4)28-16(25)21-15(19)22-12-9-11-20-22/h9,11-12H,6-8,10H2,1-5H3,(H2,19,21,25)
InChIKeyYJBQLMBAVFBOMC-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.57
Rot. Bonds7

About [1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate

[1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate (PubChem CID 139935508) has the molecular formula C18H28N4O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate
PubChem CID139935508
Molecular FormulaC18H28N4O6
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Name[1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate
SMILES[H]/N=C(\NC(=O)OC(C)(OC(=O)CCCCC)C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C18H28N4O6/c1-6-7-8-10-13(23)26-18(5,14(24)27-17(2,3)4)28-16(25)21-15(19)22-12-9-11-20-22/h9,11-12H,6-8,10H2,1-5H3,(H2,19,21,25)
InChIKeyYJBQLMBAVFBOMC-UHFFFAOYSA-N
XLogP2.57
TPSA132.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
CID 68974676
tert-butyl N-(N-ethyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
CID 178113267
tert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate
CID 167670510
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl pyrazole-1-carboxylate
CID 14499414
[(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate
CID 57188346
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate
CID 131847008
methyl (Z)-3-pyrazol-1-yloct-2-enoate
CID 177479814

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate (CID 139935508) is [1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate is [H]/N=C(\NC(=O)OC(C)(OC(=O)CCCCC)C(=O)OC(C)(C)C)n1cccn1.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate?
The InChIKey is YJBQLMBAVFBOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O6/c1-6-7-8-10-13(23)26-18(5,14(24)27-17(2,3)4)28-16(25)21-15(19)22-12-9-11-20-22/h9,11-12H,6-8,10H2,1-5H3,(H2,19,21,25).
What are the key properties of [1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate?
[1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate has a molecular weight of 396.44 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate is sourced from PubChem (CID 139935508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).