sodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane

C46H71N2NaO10 — CID 160523324

IUPACsodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane
SMILESC1CCOC1.CC(C)(C)[O-].CCOC(=O)C1CC2(CC[C@H]1N[C@H](C)c1ccccc1)OCCO2.CCOC(=O)[C@@H]1CC2(CC[C@H]1N[C@H](C)c1ccccc1)OCCO2.[Na+]
InChIInChI=1S/2C19H27NO4.C4H8O.C4H9O.Na/c2*1-3-22-18(21)16-13-19(23-11-12-24-19)10-9-17(16)20-14(2)15-7-5-4-6-8-15;1-2-4-5-3-1;1-4(2,3)5;/h2*4-8,14,16-17,20H,3,9-13H2,1-2H3;1-4H2;1-3H3;/q;;;-1;+1/t14-,16?,17-;14-,16-,17-;;;/m11.../s1
InChIKeyQUONHHQPDUTJPM-ORMNAKJXSA-N
MW835.07 g/mol
LogP3.57
Rot. Bonds10

About sodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane

sodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane (PubChem CID 160523324) has the molecular formula C46H71N2NaO10 and a molecular weight of 835.07 g/mol. Its IUPAC name is sodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane.

Molecular Properties

Compound Namesodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane
PubChem CID160523324
Molecular FormulaC46H71N2NaO10
Molecular Weight835.07 g/mol
Exact Mass834.50
IUPAC Namesodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane
SMILESC1CCOC1.CC(C)(C)[O-].CCOC(=O)C1CC2(CC[C@H]1N[C@H](C)c1ccccc1)OCCO2.CCOC(=O)[C@@H]1CC2(CC[C@H]1N[C@H](C)c1ccccc1)OCCO2.[Na+]
InChIInChI=1S/2C19H27NO4.C4H8O.C4H9O.Na/c2*1-3-22-18(21)16-13-19(23-11-12-24-19)10-9-17(16)20-14(2)15-7-5-4-6-8-15;1-2-4-5-3-1;1-4(2,3)5;/h2*4-8,14,16-17,20H,3,9-13H2,1-2H3;1-4H2;1-3H3;/q;;;-1;+1/t14-,16?,17-;14-,16-,17-;;;/m11.../s1
InChIKeyQUONHHQPDUTJPM-ORMNAKJXSA-N
XLogP3.57
TPSA145.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.07
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze sodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane with MolForge

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Related Compounds

ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate
CID 86708998
ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 142977427
cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate
CID 159534838
ethyl (7R,8R)-8-(propylamino)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 14552387
ethyl (7S,8S)-8-(propylamino)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 18632328
(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 170313768
[4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium
CID 87300783
ethyl 2-oxo-3-(1-phenylethylamino)piperidine-4-carboxylate
CID 70594026
ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride
CID 158882423
[(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid
CID 91490093
ethyl 2-[[cyclopropyl(phenyl)methyl]amino]cyclohexane-1-carboxylate
CID 57012477
trans-(1R,2R)-2-[[(1R)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 10933381

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane?
The IUPAC name of sodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane (CID 160523324) is sodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane.
What is the SMILES notation for sodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane?
The canonical SMILES for sodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane is C1CCOC1.CC(C)(C)[O-].CCOC(=O)C1CC2(CC[C@H]1N[C@H](C)c1ccccc1)OCCO2.CCOC(=O)[C@@H]1CC2(CC[C@H]1N[C@H](C)c1ccccc1)OCCO2.[Na+].
What is the InChIKey of sodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane?
The InChIKey is QUONHHQPDUTJPM-ORMNAKJXSA-N. The full InChI is InChI=1S/2C19H27NO4.C4H8O.C4H9O.Na/c2*1-3-22-18(21)16-13-19(23-11-12-24-19)10-9-17(16)20-14(2)15-7-5-4-6-8-15;1-2-4-5-3-1;1-4(2,3)5;/h2*4-8,14,16-17,20H,3,9-13H2,1-2H3;1-4H2;1-3H3;/q;;;-1;+1/t14-,16?,17-;14-,16-,17-;;;/m11.../s1.
What are the key properties of sodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane?
sodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane has a molecular weight of 835.07 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane is sourced from PubChem (CID 160523324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).