tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane

C51H76N4O4 — CID 175777384

IUPACtert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane
SMILESCC(C)(C)OC(=O)N1CC2(CC[C@@H](N3CCC(c4ccccc4C4CCOCC4)CC3)C2)C1.c1ccc(C2CCN([C@@H]3CCC4(CNC4)C3)CC2)c(C2CCOCC2)c1
InChIInChI=1S/C28H42N2O3.C23H34N2O/c1-27(2,3)33-26(31)30-19-28(20-30)13-8-23(18-28)29-14-9-21(10-15-29)24-6-4-5-7-25(24)22-11-16-32-17-12-22;1-2-4-22(19-8-13-26-14-9-19)21(3-1)18-6-11-25(12-7-18)20-5-10-23(15-20)16-24-17-23/h4-7,21-23H,8-20H2,1-3H3;1-4,18-20,24H,5-17H2/t23-;20-/m11/s1
InChIKeyLHZQJCRLKSEOOQ-DAGFEUIFSA-N
MW809.19 g/mol
LogP9.45
Rot. Bonds6

About tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane

tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane (PubChem CID 175777384) has the molecular formula C51H76N4O4 and a molecular weight of 809.19 g/mol. Its IUPAC name is tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane.

Molecular Properties

Compound Nametert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane
PubChem CID175777384
Molecular FormulaC51H76N4O4
Molecular Weight809.19 g/mol
Exact Mass808.59
IUPAC Nametert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane
SMILESCC(C)(C)OC(=O)N1CC2(CC[C@@H](N3CCC(c4ccccc4C4CCOCC4)CC3)C2)C1.c1ccc(C2CCN([C@@H]3CCC4(CNC4)C3)CC2)c(C2CCOCC2)c1
InChIInChI=1S/C28H42N2O3.C23H34N2O/c1-27(2,3)33-26(31)30-19-28(20-30)13-8-23(18-28)29-14-9-21(10-15-29)24-6-4-5-7-25(24)22-11-16-32-17-12-22;1-2-4-22(19-8-13-26-14-9-19)21(3-1)18-6-11-25(12-7-18)20-5-10-23(15-20)16-24-17-23/h4-7,21-23H,8-20H2,1-3H3;1-4,18-20,24H,5-17H2/t23-;20-/m11/s1
InChIKeyLHZQJCRLKSEOOQ-DAGFEUIFSA-N
XLogP9.45
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.19
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane with MolForge

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Related Compounds

tert-butyl (6R)-6-[4-[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 175777426
tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 156674588
tert-butyl 3-morpholin-4-yl-8-azaspiro[4.5]decane-8-carboxylate
CID 169144108
ethyl (6R)-6-[4-[3-(oxan-4-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849459
tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 155683310
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
ethyl 6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 126555076
tert-butyl 6-[3-(2,2-dimethyl-4-morpholin-4-ylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543539
tert-butyl (7S)-7-hydroxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 167108536
tert-butyl (6R,7R)-7-hydroxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 170617037
bis(tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 50902214
tert-butyl 2-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303221

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane?
The IUPAC name of tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane (CID 175777384) is tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane.
What is the SMILES notation for tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane?
The canonical SMILES for tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane is CC(C)(C)OC(=O)N1CC2(CC[C@@H](N3CCC(c4ccccc4C4CCOCC4)CC3)C2)C1.c1ccc(C2CCN([C@@H]3CCC4(CNC4)C3)CC2)c(C2CCOCC2)c1.
What is the InChIKey of tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane?
The InChIKey is LHZQJCRLKSEOOQ-DAGFEUIFSA-N. The full InChI is InChI=1S/C28H42N2O3.C23H34N2O/c1-27(2,3)33-26(31)30-19-28(20-30)13-8-23(18-28)29-14-9-21(10-15-29)24-6-4-5-7-25(24)22-11-16-32-17-12-22;1-2-4-22(19-8-13-26-14-9-19)21(3-1)18-6-11-25(12-7-18)20-5-10-23(15-20)16-24-17-23/h4-7,21-23H,8-20H2,1-3H3;1-4,18-20,24H,5-17H2/t23-;20-/m11/s1.
What are the key properties of tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane?
tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane has a molecular weight of 809.19 g/mol, XLogP of 9.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane is sourced from PubChem (CID 175777384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).