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

C23H43NO3 — CID 57382033

IUPACtert-butyl (5S,6S)-6-[(3S)-3-hydroxynonyl]-1-azaspiro[4.5]decane-1-carboxylate
SMILESCCCCCC[C@H](O)CC[C@@H]1CCCC[C@]12CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C23H43NO3/c1-5-6-7-8-13-20(25)15-14-19-12-9-10-16-23(19)17-11-18-24(23)21(26)27-22(2,3)4/h19-20,25H,5-18H2,1-4H3/t19-,20-,23-/m0/s1
InChIKeySFEWVUKKMGZKRU-JTAQYXEDSA-N
MW381.60 g/mol
LogP6.06
Rot. Bonds8

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

tert-butyl (5S,6S)-6-[(3S)-3-hydroxynonyl]-1-azaspiro[4.5]decane-1-carboxylate (PubChem CID 57382033) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is tert-butyl (5S,6S)-6-[(3S)-3-hydroxynonyl]-1-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S,6S)-6-[(3S)-3-hydroxynonyl]-1-azaspiro[4.5]decane-1-carboxylate
PubChem CID57382033
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Nametert-butyl (5S,6S)-6-[(3S)-3-hydroxynonyl]-1-azaspiro[4.5]decane-1-carboxylate
SMILESCCCCCC[C@H](O)CC[C@@H]1CCCC[C@]12CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C23H43NO3/c1-5-6-7-8-13-20(25)15-14-19-12-9-10-16-23(19)17-11-18-24(23)21(26)27-22(2,3)4/h19-20,25H,5-18H2,1-4H3/t19-,20-,23-/m0/s1
InChIKeySFEWVUKKMGZKRU-JTAQYXEDSA-N
XLogP6.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S,6S)-6-[(3S)-3-hydroxynonyl]-1-azaspiro[4.5]decane-1-carboxylate?
The IUPAC name of tert-butyl (5S,6S)-6-[(3S)-3-hydroxynonyl]-1-azaspiro[4.5]decane-1-carboxylate (CID 57382033) is tert-butyl (5S,6S)-6-[(3S)-3-hydroxynonyl]-1-azaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for tert-butyl (5S,6S)-6-[(3S)-3-hydroxynonyl]-1-azaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for tert-butyl (5S,6S)-6-[(3S)-3-hydroxynonyl]-1-azaspiro[4.5]decane-1-carboxylate is CCCCCC[C@H](O)CC[C@@H]1CCCC[C@]12CCCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S,6S)-6-[(3S)-3-hydroxynonyl]-1-azaspiro[4.5]decane-1-carboxylate?
The InChIKey is SFEWVUKKMGZKRU-JTAQYXEDSA-N. The full InChI is InChI=1S/C23H43NO3/c1-5-6-7-8-13-20(25)15-14-19-12-9-10-16-23(19)17-11-18-24(23)21(26)27-22(2,3)4/h19-20,25H,5-18H2,1-4H3/t19-,20-,23-/m0/s1.
What are the key properties of tert-butyl (5S,6S)-6-[(3S)-3-hydroxynonyl]-1-azaspiro[4.5]decane-1-carboxylate?
tert-butyl (5S,6S)-6-[(3S)-3-hydroxynonyl]-1-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 381.60 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,6S)-6-[(3S)-3-hydroxynonyl]-1-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 57382033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).