3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one

C17H22ClNO3 — CID 67996418

IUPAC3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C17H22ClNO3/c1-12(13-2-4-14(18)5-3-13)19-11-10-17(22-16(19)21)8-6-15(20)7-9-17/h2-5,12,15,20H,6-11H2,1H3/t12-,15?,17?/m0/s1
InChIKeyBFNIWYYQJXRHPD-VWDMACCTSA-N
MW323.82 g/mol
LogP3.92
Rot. Bonds2

About 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one

3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 67996418) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID67996418
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C17H22ClNO3/c1-12(13-2-4-14(18)5-3-13)19-11-10-17(22-16(19)21)8-6-15(20)7-9-17/h2-5,12,15,20H,6-11H2,1H3/t12-,15?,17?/m0/s1
InChIKeyBFNIWYYQJXRHPD-VWDMACCTSA-N
XLogP3.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67995930
3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996040
3-[(S)-1-(4-Chloro-phenyl)-propyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996156
3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996230
9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996317
9-hydroxy-3-[(1S)-1-phenylethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996398
9-hydroxy-3-[(1S)-1-phenylpropyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996503
3-[(S)-1-(4-Chloro-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996654
3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996763
3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996770
3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996792
3-[(1S)-1-(2-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67997030

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 67996418) is 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is C[C@@H](c1ccc(Cl)cc1)N1CCC2(CCC(O)CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is BFNIWYYQJXRHPD-VWDMACCTSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-12(13-2-4-14(18)5-3-13)19-11-10-17(22-16(19)21)8-6-15(20)7-9-17/h2-5,12,15,20H,6-11H2,1H3/t12-,15?,17?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 323.82 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67996418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).