tert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate

C25H37NO4 — CID 46187562

IUPACtert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)CC[C@]12CCCC[C@H]2CCC=O
InChIInChI=1S/C25H37NO4/c1-24(2,3)30-23(28)26-22(19-29-18-20-10-5-4-6-11-20)14-16-25(26)15-8-7-12-21(25)13-9-17-27/h4-6,10-11,17,21-22H,7-9,12-16,18-19H2,1-3H3/t21-,22-,25-/m0/s1
InChIKeyPIYFCGIWRNSBRX-HWBMXIPRSA-N
MW415.57 g/mol
LogP5.51
Rot. Bonds7

About tert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate

tert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate (PubChem CID 46187562) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is tert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
PubChem CID46187562
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Nametert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)CC[C@]12CCCC[C@H]2CCC=O
InChIInChI=1S/C25H37NO4/c1-24(2,3)30-23(28)26-22(19-29-18-20-10-5-4-6-11-20)14-16-25(26)15-8-7-12-21(25)13-9-17-27/h4-6,10-11,17,21-22H,7-9,12-16,18-19H2,1-3H3/t21-,22-,25-/m0/s1
InChIKeyPIYFCGIWRNSBRX-HWBMXIPRSA-N
XLogP5.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
Benzyl 1-acetyl-2-phenethylpyrrolidine-2-carboxylate
CID 46884561
tert-butyl (2S,5R)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 57558952
tert-butyl (2S,5S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 57558974
(2S,3R)-3-cyclohexyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 58051374
(2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
CID 58984964
benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(1-methylcyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 154721105
benzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate
CID 154721107
tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(4-methoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 91132056
tert-butyl (2S,5S)-5-(3-fluorophenyl)-2-formyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 141700797
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate
CID 163225150

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate (CID 46187562) is tert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)CC[C@]12CCCC[C@H]2CCC=O.
What is the InChIKey of tert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
The InChIKey is PIYFCGIWRNSBRX-HWBMXIPRSA-N. The full InChI is InChI=1S/C25H37NO4/c1-24(2,3)30-23(28)26-22(19-29-18-20-10-5-4-6-11-20)14-16-25(26)15-8-7-12-21(25)13-9-17-27/h4-6,10-11,17,21-22H,7-9,12-16,18-19H2,1-3H3/t21-,22-,25-/m0/s1.
What are the key properties of tert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
tert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 415.57 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 46187562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).