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

C18H24ClNO3 — CID 67996230

IUPAC3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESCC[C@@H](c1ccc(Cl)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C18H24ClNO3/c1-2-16(13-3-5-14(19)6-4-13)20-12-11-18(23-17(20)22)9-7-15(21)8-10-18/h3-6,15-16,21H,2,7-12H2,1H3/t15?,16-,18?/m0/s1
InChIKeyXEPJSHYYJZXMKE-PQUAAJSLSA-N
MW337.85 g/mol
LogP4.31
Rot. Bonds3

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

3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 67996230) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID67996230
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESCC[C@@H](c1ccc(Cl)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C18H24ClNO3/c1-2-16(13-3-5-14(19)6-4-13)20-12-11-18(23-17(20)22)9-7-15(21)8-10-18/h3-6,15-16,21H,2,7-12H2,1H3/t15?,16-,18?/m0/s1
InChIKeyXEPJSHYYJZXMKE-PQUAAJSLSA-N
XLogP4.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 67996230) is 3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is CC[C@@H](c1ccc(Cl)cc1)N1CCC2(CCC(O)CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is XEPJSHYYJZXMKE-PQUAAJSLSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-2-16(13-3-5-14(19)6-4-13)20-12-11-18(23-17(20)22)9-7-15(21)8-10-18/h3-6,15-16,21H,2,7-12H2,1H3/t15?,16-,18?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 337.85 g/mol, XLogP of 4.31, 3 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)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67996230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).