tert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate

C23H40N2O4 — CID 171473633

IUPACtert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(=O)OC(C1CCNCC1)C1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H40N2O4/c1-17(26)28-20(19-7-13-24-14-8-19)18-5-9-23(10-6-18)11-15-25(16-12-23)21(27)29-22(2,3)4/h18-20,24H,5-16H2,1-4H3
InChIKeyXDMIELSQUPNHMK-UHFFFAOYSA-N
MW408.58 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 171473633) has the molecular formula C23H40N2O4 and a molecular weight of 408.58 g/mol. Its IUPAC name is tert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID171473633
Molecular FormulaC23H40N2O4
Molecular Weight408.58 g/mol
Exact Mass408.30
IUPAC Nametert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(=O)OC(C1CCNCC1)C1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H40N2O4/c1-17(26)28-20(19-7-13-24-14-8-19)18-5-9-23(10-6-18)11-15-25(16-12-23)21(27)29-22(2,3)4/h18-20,24H,5-16H2,1-4H3
InChIKeyXDMIELSQUPNHMK-UHFFFAOYSA-N
XLogP4.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride
CID 162105552
Tert-butyl 4-[(4-piperidin-4-yloxycyclohexyl)methyl]piperidine-1-carboxylate
CID 171080206
Tert-butyl 9-[hydroxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 171473639
Tert-butyl 4-[[4-(methylaminomethyl)cyclohexyl]methoxy]piperidine-1-carboxylate
CID 176864118
Tert-butyl 2-(3-piperidin-4-ylpropyl)morpholine-4-carboxylate
CID 177321217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate (CID 171473633) is tert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate is CC(=O)OC(C1CCNCC1)C1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is XDMIELSQUPNHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O4/c1-17(26)28-20(19-7-13-24-14-8-19)18-5-9-23(10-6-18)11-15-25(16-12-23)21(27)29-22(2,3)4/h18-20,24H,5-16H2,1-4H3.
What are the key properties of tert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 408.58 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 171473633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).