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

C31H49NO4 — CID 11443411

IUPACtert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
SMILESCCCCCC[C@H](O)/C=C/[C@@H]1CCCC[C@]12CC[C@@H](COCc1ccccc1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C31H49NO4/c1-5-6-7-11-17-28(33)19-18-26-16-12-13-21-31(26)22-20-27(32(31)29(34)36-30(2,3)4)24-35-23-25-14-9-8-10-15-25/h8-10,14-15,18-19,26-28,33H,5-7,11-13,16-17,20-24H2,1-4H3/b19-18+/t26-,27-,28-,31-/m0/s1
InChIKeyYWWBYMFTNLVBNN-AWJXFMBZSA-N
MW499.74 g/mol
LogP7.42
Rot. Bonds11

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

tert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate (PubChem CID 11443411) has the molecular formula C31H49NO4 and a molecular weight of 499.74 g/mol. Its IUPAC name is tert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
PubChem CID11443411
Molecular FormulaC31H49NO4
Molecular Weight499.74 g/mol
Exact Mass499.37
IUPAC Nametert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
SMILESCCCCCC[C@H](O)/C=C/[C@@H]1CCCC[C@]12CC[C@@H](COCc1ccccc1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C31H49NO4/c1-5-6-7-11-17-28(33)19-18-26-16-12-13-21-31(26)22-20-27(32(31)29(34)36-30(2,3)4)24-35-23-25-14-9-8-10-15-25/h8-10,14-15,18-19,26-28,33H,5-7,11-13,16-17,20-24H2,1-4H3/b19-18+/t26-,27-,28-,31-/m0/s1
InChIKeyYWWBYMFTNLVBNN-AWJXFMBZSA-N
XLogP7.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate (CID 11443411) is tert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate is CCCCCC[C@H](O)/C=C/[C@@H]1CCCC[C@]12CC[C@@H](COCc1ccccc1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
The InChIKey is YWWBYMFTNLVBNN-AWJXFMBZSA-N. The full InChI is InChI=1S/C31H49NO4/c1-5-6-7-11-17-28(33)19-18-26-16-12-13-21-31(26)22-20-27(32(31)29(34)36-30(2,3)4)24-35-23-25-14-9-8-10-15-25/h8-10,14-15,18-19,26-28,33H,5-7,11-13,16-17,20-24H2,1-4H3/b19-18+/t26-,27-,28-,31-/m0/s1.
What are the key properties of tert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
tert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 499.74 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 11443411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).