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

C18H25ClN2O2 — CID 124978631

IUPAC1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCC2(CC1)CO[C@@H](Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C18H25ClN2O2/c1-20-12-17(22)21-8-6-18(7-9-21)11-16(23-13-18)10-14-2-4-15(19)5-3-14/h2-5,16,20H,6-13H2,1H3/t16-/m0/s1
InChIKeyLVJNCMADHTXDTR-INIZCTEOSA-N
MW336.86 g/mol
LogP2.50
Rot. Bonds4

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

1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(methylamino)ethanone (PubChem CID 124978631) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(methylamino)ethanone
PubChem CID124978631
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCC2(CC1)CO[C@@H](Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C18H25ClN2O2/c1-20-12-17(22)21-8-6-18(7-9-21)11-16(23-13-18)10-14-2-4-15(19)5-3-14/h2-5,16,20H,6-13H2,1H3/t16-/m0/s1
InChIKeyLVJNCMADHTXDTR-INIZCTEOSA-N
XLogP2.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-2-(methylamino)ethanone?
The IUPAC name of 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(methylamino)ethanone (CID 124978631) is 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(methylamino)ethanone is CNCC(=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]-2-(methylamino)ethanone?
The InChIKey is LVJNCMADHTXDTR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-20-12-17(22)21-8-6-18(7-9-21)11-16(23-13-18)10-14-2-4-15(19)5-3-14/h2-5,16,20H,6-13H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(methylamino)ethanone?
1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(methylamino)ethanone has a molecular weight of 336.86 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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]-2-(methylamino)ethanone is sourced from PubChem (CID 124978631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).