tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate

C18H29N5O5 — CID 89484198

IUPACtert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate
SMILESCO[C@@H]1CCN(c2c([N+](=O)[O-])cnn2C)CC2(CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29N5O5/c1-17(2,3)28-16(24)20-14-13(27-5)6-9-22(11-18(14)7-8-18)15-12(23(25)26)10-19-21(15)4/h10,13-14H,6-9,11H2,1-5H3,(H,20,24)/t13-,14-/m1/s1
InChIKeyCTDDBDQWULQRON-ZIAGYGMSSA-N
MW395.46 g/mol
LogP2.23
Rot. Bonds4

About tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate

tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate (PubChem CID 89484198) has the molecular formula C18H29N5O5 and a molecular weight of 395.46 g/mol. Its IUPAC name is tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate
PubChem CID89484198
Molecular FormulaC18H29N5O5
Molecular Weight395.46 g/mol
Exact Mass395.22
IUPAC Nametert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate
SMILESCO[C@@H]1CCN(c2c([N+](=O)[O-])cnn2C)CC2(CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29N5O5/c1-17(2,3)28-16(24)20-14-13(27-5)6-9-22(11-18(14)7-8-18)15-12(23(25)26)10-19-21(15)4/h10,13-14H,6-9,11H2,1-5H3,(H,20,24)/t13-,14-/m1/s1
InChIKeyCTDDBDQWULQRON-ZIAGYGMSSA-N
XLogP2.23
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.23
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-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 125496377
tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 142770505
tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate
CID 152631457
tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate
CID 86680146
tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 86713843
[5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid
CID 89456986
4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083
2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 174732709
[6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456974
[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456612
2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 86713001
tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 123886171

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate?
The IUPAC name of tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate (CID 89484198) is tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate?
The canonical SMILES for tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate is CO[C@@H]1CCN(c2c([N+](=O)[O-])cnn2C)CC2(CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate?
The InChIKey is CTDDBDQWULQRON-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H29N5O5/c1-17(2,3)28-16(24)20-14-13(27-5)6-9-22(11-18(14)7-8-18)15-12(23(25)26)10-19-21(15)4/h10,13-14H,6-9,11H2,1-5H3,(H,20,24)/t13-,14-/m1/s1.
What are the key properties of tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate?
tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate has a molecular weight of 395.46 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate is sourced from PubChem (CID 89484198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).