(1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one

C20H29NO3 — CID 11771893

IUPAC(1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one
SMILESCC(C)(C)N1C(=O)[C@@H](OCc2ccccc2)C2(CCCCC2)[C@@H]1O
InChIInChI=1S/C20H29NO3/c1-19(2,3)21-17(22)16(24-14-15-10-6-4-7-11-15)20(18(21)23)12-8-5-9-13-20/h4,6-7,10-11,16,18,23H,5,8-9,12-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyQZVWLFNREMISIY-AEFFLSMTSA-N
MW331.46 g/mol
LogP3.48
Rot. Bonds3

About (1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one

(1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one (PubChem CID 11771893) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one
PubChem CID11771893
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one
SMILESCC(C)(C)N1C(=O)[C@@H](OCc2ccccc2)C2(CCCCC2)[C@@H]1O
InChIInChI=1S/C20H29NO3/c1-19(2,3)21-17(22)16(24-14-15-10-6-4-7-11-15)20(18(21)23)12-8-5-9-13-20/h4,6-7,10-11,16,18,23H,5,8-9,12-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyQZVWLFNREMISIY-AEFFLSMTSA-N
XLogP3.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one?
The IUPAC name of (1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one (CID 11771893) is (1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one.
What is the SMILES notation for (1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one?
The canonical SMILES for (1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one is CC(C)(C)N1C(=O)[C@@H](OCc2ccccc2)C2(CCCCC2)[C@@H]1O.
What is the InChIKey of (1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one?
The InChIKey is QZVWLFNREMISIY-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H29NO3/c1-19(2,3)21-17(22)16(24-14-15-10-6-4-7-11-15)20(18(21)23)12-8-5-9-13-20/h4,6-7,10-11,16,18,23H,5,8-9,12-14H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of (1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one?
(1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one has a molecular weight of 331.46 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 11771893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).