ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate

C20H27NO6 — CID 10970865

IUPACethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C[C@@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C20H27NO6/c1-5-25-17(22)14-12-16(26-18(14)23)15(11-13-9-7-6-8-10-13)21-19(24)27-20(2,3)4/h6-10,14-16H,5,11-12H2,1-4H3,(H,21,24)/t14?,15-,16-/m0/s1
InChIKeyALIRBAQAJOSDKA-YVZMLIKISA-N
MW377.44 g/mol
LogP2.62
Rot. Bonds6

About ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate

ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate (PubChem CID 10970865) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
PubChem CID10970865
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Nameethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C[C@@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C20H27NO6/c1-5-25-17(22)14-12-16(26-18(14)23)15(11-13-9-7-6-8-10-13)21-19(24)27-20(2,3)4/h6-10,14-16H,5,11-12H2,1-4H3,(H,21,24)/t14?,15-,16-/m0/s1
InChIKeyALIRBAQAJOSDKA-YVZMLIKISA-N
XLogP2.62
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate
CID 58936449
ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
CID 22874332
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate
CID 100990528
tert-butyl N-[(1S)-1-(4-methyl-5-oxo-2H-furan-2-yl)-2-phenylethyl]carbamate
CID 11507971
tert-butyl N-[(1S)-1-[(2S)-4-oxoazetidin-2-yl]-2-phenylethyl]carbamate
CID 101130540
tert-butyl N-[(1S)-1-[(2R,4R)-5-oxo-4-[[4-(2-phenyl-1,3-dioxolan-2-yl)phenyl]methyl]oxolan-2-yl]-2-phenylethyl]carbamate
CID 11455549
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate
CID 11767086
tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 169488047
tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate
CID 101251997
tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate
CID 86598802

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate (CID 10970865) is ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate is CCOC(=O)C1C[C@@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate?
The InChIKey is ALIRBAQAJOSDKA-YVZMLIKISA-N. The full InChI is InChI=1S/C20H27NO6/c1-5-25-17(22)14-12-16(26-18(14)23)15(11-13-9-7-6-8-10-13)21-19(24)27-20(2,3)4/h6-10,14-16H,5,11-12H2,1-4H3,(H,21,24)/t14?,15-,16-/m0/s1.
What are the key properties of ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate?
ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 10970865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).