1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone

C17H22ClNO2 — CID 124994566

IUPAC1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CO[C@@H](Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C17H22ClNO2/c1-13(20)19-8-6-17(7-9-19)11-16(21-12-17)10-14-2-4-15(18)5-3-14/h2-5,16H,6-12H2,1H3/t16-/m0/s1
InChIKeyQFNWCAXXHNKYRX-INIZCTEOSA-N
MW307.82 g/mol
LogP3.30
Rot. Bonds2

About 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone

1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone (PubChem CID 124994566) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
PubChem CID124994566
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CO[C@@H](Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C17H22ClNO2/c1-13(20)19-8-6-17(7-9-19)11-16(21-12-17)10-14-2-4-15(18)5-3-14/h2-5,16H,6-12H2,1H3/t16-/m0/s1
InChIKeyQFNWCAXXHNKYRX-INIZCTEOSA-N
XLogP3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone (CID 124994566) is 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone is CC(=O)N1CCC2(CC1)CO[C@@H](Cc1ccc(Cl)cc1)C2.
What is the InChIKey of 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
The InChIKey is QFNWCAXXHNKYRX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-13(20)19-8-6-17(7-9-19)11-16(21-12-17)10-14-2-4-15(18)5-3-14/h2-5,16H,6-12H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 307.82 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 124994566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).