ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate

C16H23NO3 — CID 86708998

IUPACethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate
SMILESCCOC(=O)[C@@H]1CCOC[C@@H]1N[C@@H](C)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-3-20-16(18)14-9-10-19-11-15(14)17-12(2)13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11H2,1-2H3/t12-,14+,15-/m0/s1
InChIKeyXXVAOXMOQYFDMH-CFVMTHIKSA-N
MW277.36 g/mol
LogP2.31
Rot. Bonds5

About ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate

ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate (PubChem CID 86708998) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate
PubChem CID86708998
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate
SMILESCCOC(=O)[C@@H]1CCOC[C@@H]1N[C@@H](C)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-3-20-16(18)14-9-10-19-11-15(14)17-12(2)13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11H2,1-2H3/t12-,14+,15-/m0/s1
InChIKeyXXVAOXMOQYFDMH-CFVMTHIKSA-N
XLogP2.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 170313768
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
4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid
CID 175965674
ethyl 2-oxo-3-(1-phenylethylamino)piperidine-4-carboxylate
CID 70594026
[(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid
CID 91490093
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
(3S,4S)-3-methoxy-N-[(1S)-1-phenylethyl]oxan-4-amine
CID 58035147
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
ethyl 2-[[cyclopropyl(phenyl)methyl]amino]cyclohexane-1-carboxylate
CID 57012477
ethyl (3R,4S)-3-methoxy-4-(1-phenylethylamino)piperidine-1-carboxylate
CID 67914576
ethyl (3R,4S)-3-aminooxane-4-carboxylate
CID 86709000
[(1R,3R,4R)-3-hydroxy-4-(1-phenylethylamino)cyclohexyl] carbamate
CID 175031310

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate?
The IUPAC name of ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate (CID 86708998) is ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate?
The canonical SMILES for ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate is CCOC(=O)[C@@H]1CCOC[C@@H]1N[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate?
The InChIKey is XXVAOXMOQYFDMH-CFVMTHIKSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-20-16(18)14-9-10-19-11-15(14)17-12(2)13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11H2,1-2H3/t12-,14+,15-/m0/s1.
What are the key properties of ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate?
ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate is sourced from PubChem (CID 86708998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).