tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate

C26H36N2O5 — CID 166077698

IUPACtert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(OC3=CCN(C(=O)OCc4ccccc4)CC3)CC2)C1
InChIInChI=1S/C26H36N2O5/c1-25(2,3)33-24(30)28-18-26(19-28)13-9-21(10-14-26)32-22-11-15-27(16-12-22)23(29)31-17-20-7-5-4-6-8-20/h4-8,11,21H,9-10,12-19H2,1-3H3
InChIKeyMWGSPJAKDRPUKG-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 166077698) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID166077698
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Nametert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(OC3=CCN(C(=O)OCc4ccccc4)CC3)CC2)C1
InChIInChI=1S/C26H36N2O5/c1-25(2,3)33-24(30)28-18-26(19-28)13-9-21(10-14-26)32-22-11-15-27(16-12-22)23(29)31-17-20-7-5-4-6-8-20/h4-8,11,21H,9-10,12-19H2,1-3H3
InChIKeyMWGSPJAKDRPUKG-UHFFFAOYSA-N
XLogP5.11
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 176923168
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 155893237
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 163401141
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate (CID 166077698) is tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCC(OC3=CCN(C(=O)OCc4ccccc4)CC3)CC2)C1.
What is the InChIKey of tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is MWGSPJAKDRPUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-25(2,3)33-24(30)28-18-26(19-28)13-9-21(10-14-26)32-22-11-15-27(16-12-22)23(29)31-17-20-7-5-4-6-8-20/h4-8,11,21H,9-10,12-19H2,1-3H3.
What are the key properties of tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 456.58 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 166077698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).