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

C17H22ClNO3 — CID 67997030

IUPAC3-[(1S)-1-(2-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccccc1Cl)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C17H22ClNO3/c1-12(14-4-2-3-5-15(14)18)19-11-10-17(22-16(19)21)8-6-13(20)7-9-17/h2-5,12-13,20H,6-11H2,1H3/t12-,13?,17?/m0/s1
InChIKeyJXVLNVQEXPKIDB-POZPTJLLSA-N
MW323.82 g/mol
LogP3.92
Rot. Bonds2

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

3-[(1S)-1-(2-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 67997030) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is 3-[(1S)-1-(2-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(2-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID67997030
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name3-[(1S)-1-(2-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccccc1Cl)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C17H22ClNO3/c1-12(14-4-2-3-5-15(14)18)19-11-10-17(22-16(19)21)8-6-13(20)7-9-17/h2-5,12-13,20H,6-11H2,1H3/t12-,13?,17?/m0/s1
InChIKeyJXVLNVQEXPKIDB-POZPTJLLSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 3-[(1S)-1-(2-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 67997030) is 3-[(1S)-1-(2-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 3-[(1S)-1-(2-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 3-[(1S)-1-(2-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is C[C@@H](c1ccccc1Cl)N1CCC2(CCC(O)CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-(2-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is JXVLNVQEXPKIDB-POZPTJLLSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-12(14-4-2-3-5-15(14)18)19-11-10-17(22-16(19)21)8-6-13(20)7-9-17/h2-5,12-13,20H,6-11H2,1H3/t12-,13?,17?/m0/s1.
What are the key properties of 3-[(1S)-1-(2-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
3-[(1S)-1-(2-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-(2-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67997030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).