ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate

C20H27NO6 — CID 22874332

IUPACethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)OC[C@H]1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-5-25-17(22)16-14(12-26-18(16)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
InChIKeyAQRLPXJINUEVIA-JYJNAYRXSA-N
MW377.44 g/mol
LogP2.47
Rot. Bonds6

About ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate

ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate (PubChem CID 22874332) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
PubChem CID22874332
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Nameethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)OC[C@H]1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-5-25-17(22)16-14(12-26-18(16)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
InChIKeyAQRLPXJINUEVIA-JYJNAYRXSA-N
XLogP2.47
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 ≤ 52.47
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'}

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Related Compounds

ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
CID 10970865
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-[(1R)-1-(1,3-dioxolan-2-yl)-2-phenylethyl]carbamate
CID 170874039
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-[(2S)-4-oxoazetidin-2-yl]-2-phenylethyl]carbamate
CID 101130540
tert-butyl N-[(1S)-1-(4-methyl-5-oxo-2H-furan-2-yl)-2-phenylethyl]carbamate
CID 11507971
methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate
CID 11404452
tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate
CID 101251997
tert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate
CID 12991915
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 169488047

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate (CID 22874332) is ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate is CCOC(=O)[C@H]1C(=O)OC[C@H]1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate?
The InChIKey is AQRLPXJINUEVIA-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H27NO6/c1-5-25-17(22)16-14(12-26-18(16)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 (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate?
ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 22874332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).