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

C16H26N4O6 — CID 86713843

IUPACtert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
SMILESCO[C@@H]1CO[C@H](c2c([N+](=O)[O-])cnn2C)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N4O6/c1-16(2,3)26-15(21)18-10-6-7-12(25-9-13(10)24-5)14-11(20(22)23)8-17-19(14)4/h8,10,12-13H,6-7,9H2,1-5H3,(H,18,21)/t10-,12+,13-/m1/s1
InChIKeyLALCXJNOYIKBFF-KGYLQXTDSA-N
MW370.41 g/mol
LogP2.09
Rot. Bonds4

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

tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate (PubChem CID 86713843) has the molecular formula C16H26N4O6 and a molecular weight of 370.41 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
PubChem CID86713843
Molecular FormulaC16H26N4O6
Molecular Weight370.41 g/mol
Exact Mass370.19
IUPAC Nametert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
SMILESCO[C@@H]1CO[C@H](c2c([N+](=O)[O-])cnn2C)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N4O6/c1-16(2,3)26-15(21)18-10-6-7-12(25-9-13(10)24-5)14-11(20(22)23)8-17-19(14)4/h8,10,12-13H,6-7,9H2,1-5H3,(H,18,21)/t10-,12+,13-/m1/s1
InChIKeyLALCXJNOYIKBFF-KGYLQXTDSA-N
XLogP2.09
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.09
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'}

Analyze tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 123886171
[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid
CID 90072847
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-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid
CID 118269931
[(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate
CID 125490101
tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 125496377
tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate
CID 89484198
[(3R,4R,7R)-3-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl] acetate
CID 125493182
[(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid
CID 118269855
tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 142770505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate (CID 86713843) is tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate is CO[C@@H]1CO[C@H](c2c([N+](=O)[O-])cnn2C)CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
The InChIKey is LALCXJNOYIKBFF-KGYLQXTDSA-N. The full InChI is InChI=1S/C16H26N4O6/c1-16(2,3)26-15(21)18-10-6-7-12(25-9-13(10)24-5)14-11(20(22)23)8-17-19(14)4/h8,10,12-13H,6-7,9H2,1-5H3,(H,18,21)/t10-,12+,13-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate has a molecular weight of 370.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate is sourced from PubChem (CID 86713843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).