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

C17H23ClN2O2 — CID 56595806

IUPAC3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1,3-diazaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CCC2(CCC(O)CC2)NC1=O
InChIInChI=1S/C17H23ClN2O2/c1-12(13-2-4-14(18)5-3-13)20-11-10-17(19-16(20)22)8-6-15(21)7-9-17/h2-5,12,15,21H,6-11H2,1H3,(H,19,22)/t12-,15?,17?/m0/s1
InChIKeyDFXKFJFJYXFSCR-VWDMACCTSA-N
MW322.84 g/mol
LogP3.49
Rot. Bonds2

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

3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1,3-diazaspiro[5.5]undecan-2-one (PubChem CID 56595806) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1,3-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1,3-diazaspiro[5.5]undecan-2-one
PubChem CID56595806
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1,3-diazaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CCC2(CCC(O)CC2)NC1=O
InChIInChI=1S/C17H23ClN2O2/c1-12(13-2-4-14(18)5-3-13)20-11-10-17(19-16(20)22)8-6-15(21)7-9-17/h2-5,12,15,21H,6-11H2,1H3,(H,19,22)/t12-,15?,17?/m0/s1
InChIKeyDFXKFJFJYXFSCR-VWDMACCTSA-N
XLogP3.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1,3-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1,3-diazaspiro[5.5]undecan-2-one (CID 56595806) is 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1,3-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1,3-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1,3-diazaspiro[5.5]undecan-2-one is C[C@@H](c1ccc(Cl)cc1)N1CCC2(CCC(O)CC2)NC1=O.
What is the InChIKey of 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1,3-diazaspiro[5.5]undecan-2-one?
The InChIKey is DFXKFJFJYXFSCR-VWDMACCTSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-12(13-2-4-14(18)5-3-13)20-11-10-17(19-16(20)22)8-6-15(21)7-9-17/h2-5,12,15,21H,6-11H2,1H3,(H,19,22)/t12-,15?,17?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1,3-diazaspiro[5.5]undecan-2-one?
3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1,3-diazaspiro[5.5]undecan-2-one has a molecular weight of 322.84 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1,3-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 56595806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).