tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

C34H48N2O2 — CID 166491953

IUPACtert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)c1ccccc1C1CC(Cc2ccccc2)CCN1C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C34H48N2O2/c1-25(2)29-13-9-10-14-30(29)31-22-27(21-26-11-7-6-8-12-26)15-18-36(31)28-23-34(24-28)16-19-35(20-17-34)32(37)38-33(3,4)5/h6-14,25,27-28,31H,15-24H2,1-5H3
InChIKeyKYHWCEOPCYTCHH-UHFFFAOYSA-N
MW516.77 g/mol
LogP7.99
Rot. Bonds5

About tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 166491953) has the molecular formula C34H48N2O2 and a molecular weight of 516.77 g/mol. Its IUPAC name is tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID166491953
Molecular FormulaC34H48N2O2
Molecular Weight516.77 g/mol
Exact Mass516.37
IUPAC Nametert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)c1ccccc1C1CC(Cc2ccccc2)CCN1C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C34H48N2O2/c1-25(2)29-13-9-10-14-30(29)31-22-27(21-26-11-7-6-8-12-26)15-18-36(31)28-23-34(24-28)16-19-35(20-17-34)32(37)38-33(3,4)5/h6-14,25,27-28,31H,15-24H2,1-5H3
InChIKeyKYHWCEOPCYTCHH-UHFFFAOYSA-N
XLogP7.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166491900
tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166492119
tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 155600402
tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166492046
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 2-benzyl-3-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 23282836
tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate
CID 171480544
7-deuterio-2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane
CID 175904053
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl (1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 166776803
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 166491953) is tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)c1ccccc1C1CC(Cc2ccccc2)CCN1C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is KYHWCEOPCYTCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O2/c1-25(2)29-13-9-10-14-30(29)31-22-27(21-26-11-7-6-8-12-26)15-18-36(31)28-23-34(24-28)16-19-35(20-17-34)32(37)38-33(3,4)5/h6-14,25,27-28,31H,15-24H2,1-5H3.
What are the key properties of tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 516.77 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 166491953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).