tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate

C17H28N4O6 — CID 123886171

IUPACtert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
SMILESCOC1C(NC(=O)OC(C)(C)C)CCC(c2c([N+](=O)[O-])cnn2C)OC1C
InChIInChI=1S/C17H28N4O6/c1-10-15(25-6)11(19-16(22)27-17(2,3)4)7-8-13(26-10)14-12(21(23)24)9-18-20(14)5/h9-11,13,15H,7-8H2,1-6H3,(H,19,22)
InChIKeyOWIWYMBZJVLRTI-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.48
Rot. Bonds4

About tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate

tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate (PubChem CID 123886171) has the molecular formula C17H28N4O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
PubChem CID123886171
Molecular FormulaC17H28N4O6
Molecular Weight384.43 g/mol
Exact Mass384.20
IUPAC Nametert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
SMILESCOC1C(NC(=O)OC(C)(C)C)CCC(c2c([N+](=O)[O-])cnn2C)OC1C
InChIInChI=1S/C17H28N4O6/c1-10-15(25-6)11(19-16(22)27-17(2,3)4)7-8-13(26-10)14-12(21(23)24)9-18-20(14)5/h9-11,13,15H,7-8H2,1-6H3,(H,19,22)
InChIKeyOWIWYMBZJVLRTI-UHFFFAOYSA-N
XLogP2.48
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 86713843
tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 118270554
tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 144595344
tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 125496377
[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid
CID 90072847
tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 142770505
[(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid
CID 118269931
tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate
CID 89484198
tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate
CID 162596289
imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium
CID 158557854
tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate
CID 90085177
[(3R,4R,7R)-3-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl] acetate
CID 125493182

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate (CID 123886171) is tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate is COC1C(NC(=O)OC(C)(C)C)CCC(c2c([N+](=O)[O-])cnn2C)OC1C.
What is the InChIKey of tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
The InChIKey is OWIWYMBZJVLRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O6/c1-10-15(25-6)11(19-16(22)27-17(2,3)4)7-8-13(26-10)14-12(21(23)24)9-18-20(14)5/h9-11,13,15H,7-8H2,1-6H3,(H,19,22).
What are the key properties of tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate has a molecular weight of 384.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate is sourced from PubChem (CID 123886171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).