2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate

C21H30FNO5 — CID 140857451

IUPAC2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](O)[C@H](c2ccccc2F)N1C(=O)OC(C)C
InChIInChI=1S/C21H30FNO5/c1-7-27-19(25)17-15(21(4,5)6)18(24)16(13-10-8-9-11-14(13)22)23(17)20(26)28-12(2)3/h8-12,15-18,24H,7H2,1-6H3/t15-,16+,17+,18+/m1/s1
InChIKeyADLLEUBFHOMIIP-OWSLCNJRSA-N
MW395.47 g/mol
LogP3.68
Rot. Bonds4

About 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate

2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 140857451) has the molecular formula C21H30FNO5 and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID140857451
Molecular FormulaC21H30FNO5
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](O)[C@H](c2ccccc2F)N1C(=O)OC(C)C
InChIInChI=1S/C21H30FNO5/c1-7-27-19(25)17-15(21(4,5)6)18(24)16(13-10-8-9-11-14(13)22)23(17)20(26)28-12(2)3/h8-12,15-18,24H,7H2,1-6H3/t15-,16+,17+,18+/m1/s1
InChIKeyADLLEUBFHOMIIP-OWSLCNJRSA-N
XLogP3.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-(4-fluorophenyl)-propoxy)pyrrolidine-2-carboxylic acid
CID 89677514
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
(2R,5S)-1-((tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 17040153
(2S,5S)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 92320369
ethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 140857734
(2S,3R)-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11185951
5-(2-Fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid
CID 19709502
(2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22861518
ethyl (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58176503
(1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58176786
trans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
CID 58176793

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 140857451) is 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](O)[C@H](c2ccccc2F)N1C(=O)OC(C)C.
What is the InChIKey of 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is ADLLEUBFHOMIIP-OWSLCNJRSA-N. The full InChI is InChI=1S/C21H30FNO5/c1-7-27-19(25)17-15(21(4,5)6)18(24)16(13-10-8-9-11-14(13)22)23(17)20(26)28-12(2)3/h8-12,15-18,24H,7H2,1-6H3/t15-,16+,17+,18+/m1/s1.
What are the key properties of 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate?
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 395.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140857451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).