ethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate

C24H31NO3 — CID 156602721

IUPACethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate
SMILESCCOC(=O)CC[C@H]1CC[C@]2(CCCN(Cc3cccc4ccccc34)C2)O1
InChIInChI=1S/C24H31NO3/c1-2-27-23(26)12-11-21-13-15-24(28-21)14-6-16-25(18-24)17-20-9-5-8-19-7-3-4-10-22(19)20/h3-5,7-10,21H,2,6,11-18H2,1H3/t21-,24-/m0/s1
InChIKeyFEBZPTHOSUOVSP-URXFXBBRSA-N
MW381.52 g/mol
LogP4.70
Rot. Bonds6

About ethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate

ethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate (PubChem CID 156602721) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is ethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate
PubChem CID156602721
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Nameethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate
SMILESCCOC(=O)CC[C@H]1CC[C@]2(CCCN(Cc3cccc4ccccc34)C2)O1
InChIInChI=1S/C24H31NO3/c1-2-27-23(26)12-11-21-13-15-24(28-21)14-6-16-25(18-24)17-20-9-5-8-19-7-3-4-10-22(19)20/h3-5,7-10,21H,2,6,11-18H2,1H3/t21-,24-/m0/s1
InChIKeyFEBZPTHOSUOVSP-URXFXBBRSA-N
XLogP4.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Naftidrofuryl
CID 4417
2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2S)-oxolan-2-yl]propanoate
CID 6604457
ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70689937
ethyl 3-[(2R,5S)-9-benzyl-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate
CID 60160418
5-[[Benzyl(ethyl)amino]methyl]-3,3-diphenyl-tetrahydrofuran-2-one
CID 488954
3-[(2S,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile
CID 60160505
N,N-diethyl-3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanamide
CID 60160510
N,N-diethyl-3-[(2S,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanamide
CID 60160521
ethyl 3-[(2S,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate
CID 156602732
Dimethyl(naphthylmethyl)(2-((1-oxooctadecyl)oxy)ethyl)ammonium chloride
CID 6365406
2-(diethylamino)ethyl (2R)-2-(naphthalen-1-ylmethyl)-3-[(2S)-oxolan-2-yl]propanoate
CID 7048719
2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate
CID 7048721

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate (CID 156602721) is ethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate is CCOC(=O)CC[C@H]1CC[C@]2(CCCN(Cc3cccc4ccccc34)C2)O1.
What is the InChIKey of ethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate?
The InChIKey is FEBZPTHOSUOVSP-URXFXBBRSA-N. The full InChI is InChI=1S/C24H31NO3/c1-2-27-23(26)12-11-21-13-15-24(28-21)14-6-16-25(18-24)17-20-9-5-8-19-7-3-4-10-22(19)20/h3-5,7-10,21H,2,6,11-18H2,1H3/t21-,24-/m0/s1.
What are the key properties of ethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate?
ethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate has a molecular weight of 381.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate is sourced from PubChem (CID 156602721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).