ethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate

C20H26N2O6 — CID 86748148

IUPACethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC2COCC2N1C(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O6/c1-3-27-19(24)16-9-15-11-26-12-17(15)22(16)18(23)13(2)21-20(25)28-10-14-7-5-4-6-8-14/h4-8,13,15-17H,3,9-12H2,1-2H3,(H,21,25)/t13-,15?,16-,17?/m0/s1
InChIKeyAVDVVHHPTYXYON-PXZKZTPFSA-N
MW390.44 g/mol
LogP1.48
Rot. Bonds6

About ethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate

ethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate (PubChem CID 86748148) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate
PubChem CID86748148
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Nameethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC2COCC2N1C(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O6/c1-3-27-19(24)16-9-15-11-26-12-17(15)22(16)18(23)13(2)21-20(25)28-10-14-7-5-4-6-8-14/h4-8,13,15-17H,3,9-12H2,1-2H3,(H,21,25)/t13-,15?,16-,17?/m0/s1
InChIKeyAVDVVHHPTYXYON-PXZKZTPFSA-N
XLogP1.48
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate with MolForge

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Related Compounds

1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid
CID 67852621
benzyl (2R,3aS,7aR)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 59762643
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
benzyl (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71154257
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate (CID 86748148) is ethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate is CCOC(=O)[C@@H]1CC2COCC2N1C(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate?
The InChIKey is AVDVVHHPTYXYON-PXZKZTPFSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-3-27-19(24)16-9-15-11-26-12-17(15)22(16)18(23)13(2)21-20(25)28-10-14-7-5-4-6-8-14/h4-8,13,15-17H,3,9-12H2,1-2H3,(H,21,25)/t13-,15?,16-,17?/m0/s1.
What are the key properties of ethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate?
ethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylate is sourced from PubChem (CID 86748148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).