tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

C27H41N3O4 — CID 166095550

IUPACtert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(C1CCN(C(=O)OCc3ccccc3)CC1)CC2
InChIInChI=1S/C27H41N3O4/c1-26(2,3)34-25(32)30-19-13-27(14-20-30)11-17-28(18-12-27)23-9-15-29(16-10-23)24(31)33-21-22-7-5-4-6-8-22/h4-8,23H,9-21H2,1-3H3
InChIKeyVYHGERMJHOLLML-UHFFFAOYSA-N
MW471.64 g/mol
LogP4.90
Rot. Bonds3

About tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 166095550) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID166095550
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Nametert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(C1CCN(C(=O)OCc3ccccc3)CC1)CC2
InChIInChI=1S/C27H41N3O4/c1-26(2,3)34-25(32)30-19-13-27(14-20-30)11-17-28(18-12-27)23-9-15-29(16-10-23)24(31)33-21-22-7-5-4-6-8-22/h4-8,23H,9-21H2,1-3H3
InChIKeyVYHGERMJHOLLML-UHFFFAOYSA-N
XLogP4.90
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 163378117
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 174995005
2-O-benzyl 8-O-tert-butyl (3S)-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
CID 124518922
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142425798
benzyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate
CID 69040986
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 166095550) is tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C1CCN(C(=O)OCc3ccccc3)CC1)CC2.
What is the InChIKey of tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is VYHGERMJHOLLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-26(2,3)34-25(32)30-19-13-27(14-20-30)11-17-28(18-12-27)23-9-15-29(16-10-23)24(31)33-21-22-7-5-4-6-8-22/h4-8,23H,9-21H2,1-3H3.
What are the key properties of tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 471.64 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 166095550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).