tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate

C16H24ClN3O4 — CID 165440433

IUPACtert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
SMILESCn1nc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)OCCl
InChIInChI=1S/C16H24ClN3O4/c1-16(2,3)24-15(22)20-7-5-11(6-8-20)12-9-13(19(4)18-12)14(21)23-10-17/h9,11H,5-8,10H2,1-4H3
InChIKeyQGUMPHRQSVJWBI-UHFFFAOYSA-N
MW357.84 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 165440433) has the molecular formula C16H24ClN3O4 and a molecular weight of 357.84 g/mol. Its IUPAC name is tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
PubChem CID165440433
Molecular FormulaC16H24ClN3O4
Molecular Weight357.84 g/mol
Exact Mass357.15
IUPAC Nametert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
SMILESCn1nc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)OCCl
InChIInChI=1S/C16H24ClN3O4/c1-16(2,3)24-15(22)20-7-5-11(6-8-20)12-9-13(19(4)18-12)14(21)23-10-17/h9,11H,5-8,10H2,1-4H3
InChIKeyQGUMPHRQSVJWBI-UHFFFAOYSA-N
XLogP2.89
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate
CID 125458178
tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane
CID 145127359
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741
tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate
CID 118267766
tert-butyl 4-[5-(hydroxymethyl)-6-methyl-2-pyridinyl]piperidine-1-carboxylate
CID 118960889
tert-butyl 4-(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
CID 129139631
tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate
CID 169408101
tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate
CID 178200886
tert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate
CID 138391933
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyridine-6-carboxylate
CID 155167042
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate (CID 165440433) is tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate is Cn1nc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)OCCl.
What is the InChIKey of tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is QGUMPHRQSVJWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O4/c1-16(2,3)24-15(22)20-7-5-11(6-8-20)12-9-13(19(4)18-12)14(21)23-10-17/h9,11H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 357.84 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 165440433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).