tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate

C16H27N5O5 — CID 86680146

IUPACtert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate
SMILESCOC1(CNC(=O)OC(C)(C)C)CCN(c2c([N+](=O)[O-])cnn2C)CC1
InChIInChI=1S/C16H27N5O5/c1-15(2,3)26-14(22)17-11-16(25-5)6-8-20(9-7-16)13-12(21(23)24)10-18-19(13)4/h10H,6-9,11H2,1-5H3,(H,17,22)
InChIKeyOGBFNIXZEKKJNX-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.84
Rot. Bonds5

About tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate (PubChem CID 86680146) has the molecular formula C16H27N5O5 and a molecular weight of 369.42 g/mol. Its IUPAC name is tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate
PubChem CID86680146
Molecular FormulaC16H27N5O5
Molecular Weight369.42 g/mol
Exact Mass369.20
IUPAC Nametert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate
SMILESCOC1(CNC(=O)OC(C)(C)C)CCN(c2c([N+](=O)[O-])cnn2C)CC1
InChIInChI=1S/C16H27N5O5/c1-15(2,3)26-14(22)17-11-16(25-5)6-8-20(9-7-16)13-12(21(23)24)10-18-19(13)4/h10H,6-9,11H2,1-5H3,(H,17,22)
InChIKeyOGBFNIXZEKKJNX-UHFFFAOYSA-N
XLogP1.84
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.84
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-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 142770505
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
tert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate
CID 58465101
2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 174732709
tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate
CID 152631457
4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 86679984
methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate
CID 162731209
2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 86713001
4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083
tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 178082221
tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate
CID 86680013

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate (CID 86680146) is tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate is COC1(CNC(=O)OC(C)(C)C)CCN(c2c([N+](=O)[O-])cnn2C)CC1.
What is the InChIKey of tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate?
The InChIKey is OGBFNIXZEKKJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O5/c1-15(2,3)26-14(22)17-11-16(25-5)6-8-20(9-7-16)13-12(21(23)24)10-18-19(13)4/h10H,6-9,11H2,1-5H3,(H,17,22).
What are the key properties of tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate has a molecular weight of 369.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 86680146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).