tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate

C20H31N3O4 — CID 167459825

IUPACtert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)C1(n2cc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2)CCC1
InChIInChI=1S/C20H31N3O4/c1-5-26-17(24)20(9-6-10-20)23-14-16(13-21-23)15-7-11-22(12-8-15)18(25)27-19(2,3)4/h13-15H,5-12H2,1-4H3
InChIKeyJCNBEJPBLXRHAF-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate (PubChem CID 167459825) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate
PubChem CID167459825
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nametert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)C1(n2cc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2)CCC1
InChIInChI=1S/C20H31N3O4/c1-5-26-17(24)20(9-6-10-20)23-14-16(13-21-23)15-7-11-22(12-8-15)18(25)27-19(2,3)4/h13-15H,5-12H2,1-4H3
InChIKeyJCNBEJPBLXRHAF-UHFFFAOYSA-N
XLogP3.44
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 155194335
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 177168423
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 167460138
1-O-tert-butyl 4-O-ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-1,4-dicarboxylate
CID 71507823
tert-butyl 4-(5-iodo-3-pyridinyl)piperidine-1-carboxylate
CID 91663948
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(5-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate
CID 86702006
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate
CID 158458084
tert-butyl 4-(2-oxo-1H-pyrimidin-5-yl)piperidine-1-carboxylate
CID 164662482
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265962

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate (CID 167459825) is tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate is CCOC(=O)C1(n2cc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2)CCC1.
What is the InChIKey of tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate?
The InChIKey is JCNBEJPBLXRHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-5-26-17(24)20(9-6-10-20)23-14-16(13-21-23)15-7-11-22(12-8-15)18(25)27-19(2,3)4/h13-15H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167459825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).