ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate

C28H35NO6 — CID 23634797

IUPACethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCN(Cc2ccccc2)[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C28H35NO6/c1-4-31-26(30)21-15-16-29(17-19-11-7-5-8-12-19)22(21)23-24(32-18-20-13-9-6-10-14-20)25-27(33-23)35-28(2,3)34-25/h5-14,21-25,27H,4,15-18H2,1-3H3/t21-,22+,23+,24-,25+,27+/m0/s1
InChIKeyGNYUAFDOWQLEDX-ZMGQXVQXSA-N
MW481.59 g/mol
LogP3.90
Rot. Bonds8

About ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate

ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate (PubChem CID 23634797) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate
PubChem CID23634797
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Nameethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCN(Cc2ccccc2)[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C28H35NO6/c1-4-31-26(30)21-15-16-29(17-19-11-7-5-8-12-19)22(21)23-24(32-18-20-13-9-6-10-14-20)25-27(33-23)35-28(2,3)34-25/h5-14,21-25,27H,4,15-18H2,1-3H3/t21-,22+,23+,24-,25+,27+/m0/s1
InChIKeyGNYUAFDOWQLEDX-ZMGQXVQXSA-N
XLogP3.90
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate with MolForge

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Related Compounds

diethyl (2S,3S,4S,5R)-3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(3-chlorophenyl)pyrrolidine-2,4-dicarboxylate
CID 44438830
diethyl (2S,3S,4S,5R)-3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate
CID 44438831
diethyl (2S,3S,4S,5R)-3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-fluorophenyl)pyrrolidine-2,4-dicarboxylate
CID 44438837
ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497032
ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(butylamino)propanoate
CID 497034
ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propanoate
CID 497036
3-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-hexadecylamino-propionic acid, ethyl ester
CID 497038
3-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-(1,5-dimethyl-hexylamino)-propionic acid, ethyl ester
CID 497040
3-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-(2-ethoxycarbonyl-ethylamino)-propionic acid, ethyl ester
CID 497042
4-[1-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-2-ethoxycarbonyl-ethylamino]-butyric acid, ethyl ester
CID 497044
ethyl (3S)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[7-[[(1S)-1-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxo-propyl]amino]heptylamino]propanoate
CID 6480992
ethyl (3S)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxo-propyl]amino]octylamino]propanoate
CID 6480993

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate (CID 23634797) is ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CCN(Cc2ccccc2)[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate?
The InChIKey is GNYUAFDOWQLEDX-ZMGQXVQXSA-N. The full InChI is InChI=1S/C28H35NO6/c1-4-31-26(30)21-15-16-29(17-19-11-7-5-8-12-19)22(21)23-24(32-18-20-13-9-6-10-14-20)25-27(33-23)35-28(2,3)34-25/h5-14,21-25,27H,4,15-18H2,1-3H3/t21-,22+,23+,24-,25+,27+/m0/s1.
What are the key properties of ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate?
ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate has a molecular weight of 481.59 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate is sourced from PubChem (CID 23634797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).