tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate

C30H44N4O4 — CID 110089858

IUPACtert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nn(C(=O)OC(C)(C)C)cc2-c2cccc(CN3CCCCC3)c2)C1
InChIInChI=1S/C30H44N4O4/c1-29(2,3)37-27(35)33-17-11-14-24(20-33)26-25(21-34(31-26)28(36)38-30(4,5)6)23-13-10-12-22(18-23)19-32-15-8-7-9-16-32/h10,12-13,18,21,24H,7-9,11,14-17,19-20H2,1-6H3
InChIKeyZTOZPRWESVMTIB-UHFFFAOYSA-N
MW524.71 g/mol
LogP6.43
Rot. Bonds4

About tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate

tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 110089858) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate
PubChem CID110089858
Molecular FormulaC30H44N4O4
Molecular Weight524.71 g/mol
Exact Mass524.34
IUPAC Nametert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nn(C(=O)OC(C)(C)C)cc2-c2cccc(CN3CCCCC3)c2)C1
InChIInChI=1S/C30H44N4O4/c1-29(2,3)37-27(35)33-17-11-14-24(20-33)26-25(21-34(31-26)28(36)38-30(4,5)6)23-13-10-12-22(18-23)19-32-15-8-7-9-16-32/h10,12-13,18,21,24H,7-9,11,14-17,19-20H2,1-6H3
InChIKeyZTOZPRWESVMTIB-UHFFFAOYSA-N
XLogP6.43
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 125002381
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CID 166993825
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
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tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate
CID 15305114
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 175660564
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl 3-[3-(methanesulfonamido)phenyl]piperidine-1-carboxylate
CID 174864057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate (CID 110089858) is tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nn(C(=O)OC(C)(C)C)cc2-c2cccc(CN3CCCCC3)c2)C1.
What is the InChIKey of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is ZTOZPRWESVMTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-29(2,3)37-27(35)33-17-11-14-24(20-33)26-25(21-34(31-26)28(36)38-30(4,5)6)23-13-10-12-22(18-23)19-32-15-8-7-9-16-32/h10,12-13,18,21,24H,7-9,11,14-17,19-20H2,1-6H3.
What are the key properties of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate?
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 524.71 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 110089858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).