tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine

C14H24N4O4 — CID 174819152

IUPACtert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine
SMILESCC(C)(C)OC=O.Cc1c([N+](=O)[O-])cnn1[C@@H]1CCCNC1
InChIInChI=1S/C9H14N4O2.C5H10O2/c1-7-9(13(14)15)6-11-12(7)8-3-2-4-10-5-8;1-5(2,3)7-4-6/h6,8,10H,2-5H2,1H3;4H,1-3H3/t8-;/m1./s1
InChIKeyKZGPSFOGTPOOAW-DDWIOCJRSA-N
MW312.37 g/mol
LogP1.98
Rot. Bonds3

About tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine

tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine (PubChem CID 174819152) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine.

Molecular Properties

Compound Nametert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine
PubChem CID174819152
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Nametert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine
SMILESCC(C)(C)OC=O.Cc1c([N+](=O)[O-])cnn1[C@@H]1CCCNC1
InChIInChI=1S/C9H14N4O2.C5H10O2/c1-7-9(13(14)15)6-11-12(7)8-3-2-4-10-5-8;1-5(2,3)7-4-6/h6,8,10H,2-5H2,1H3;4H,1-3H3/t8-;/m1./s1
InChIKeyKZGPSFOGTPOOAW-DDWIOCJRSA-N
XLogP1.98
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine;hydrochloride
CID 140765908
3-(5-chloro-4-nitropyrazol-1-yl)piperidine
CID 146481316
3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate
CID 174626038
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
tert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine
CID 174703215
tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine
CID 175294004
tert-butyl formate;(3R)-piperidin-3-ol
CID 158926595
methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate
CID 135374496
tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine
CID 175279359
[3-(5-methyl-4-nitropyrazol-1-yl)cyclobutyl]methanol
CID 135374285
3-[4-(4-bromophenyl)-5-methylpyrazol-1-yl]piperidine
CID 84604219
tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine
CID 174635518

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine?
The IUPAC name of tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine (CID 174819152) is tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine.
What is the SMILES notation for tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine?
The canonical SMILES for tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine is CC(C)(C)OC=O.Cc1c([N+](=O)[O-])cnn1[C@@H]1CCCNC1.
What is the InChIKey of tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine?
The InChIKey is KZGPSFOGTPOOAW-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H14N4O2.C5H10O2/c1-7-9(13(14)15)6-11-12(7)8-3-2-4-10-5-8;1-5(2,3)7-4-6/h6,8,10H,2-5H2,1H3;4H,1-3H3/t8-;/m1./s1.
What are the key properties of tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine?
tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine has a molecular weight of 312.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine is sourced from PubChem (CID 174819152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).