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

C21H28FNO5 — CID 140857625

IUPAC2-O-ethyl 1-O-propan-2-yl (2S,3R,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)C(=O)[C@H](c2ccccc2F)N1C(=O)OC(C)C
InChIInChI=1S/C21H28FNO5/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/h8-12,15-17H,7H2,1-6H3/t15-,16+,17+/m1/s1
InChIKeyYVLHHWDYMCXNCP-IKGGRYGDSA-N
MW393.46 g/mol
LogP3.89
Rot. Bonds4

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

2-O-ethyl 1-O-propan-2-yl (2S,3R,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 140857625) has the molecular formula C21H28FNO5 and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-O-ethyl 1-O-propan-2-yl (2S,3R,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-propan-2-yl (2S,3R,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-oxopyrrolidine-1,2-dicarboxylate
PubChem CID140857625
Molecular FormulaC21H28FNO5
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Name2-O-ethyl 1-O-propan-2-yl (2S,3R,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)C(=O)[C@H](c2ccccc2F)N1C(=O)OC(C)C
InChIInChI=1S/C21H28FNO5/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/h8-12,15-17H,7H2,1-6H3/t15-,16+,17+/m1/s1
InChIKeyYVLHHWDYMCXNCP-IKGGRYGDSA-N
XLogP3.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

rel-1-(tert-Butyl) 2-methyl (2S,5S)-5-(4-(trifluoromethyl)phenyl)pyrrolidine-1,2-dicarboxylate
CID 164666572
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
[(3R,5S)-1-(2-aminoacetyl)-5-[2-[(1R,2S)-1-methoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58176518
ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58176652
(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
[(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58176854
trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
CID 58176947
[(3R,5S)-1-(2-aminoacetyl)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58177121
ethyl (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58213004
methyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58488957
[(3R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58488958
2-(4-Fluoro-phenyl)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 66773525

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-propan-2-yl (2S,3R,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-propan-2-yl (2S,3R,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-oxopyrrolidine-1,2-dicarboxylate (CID 140857625) is 2-O-ethyl 1-O-propan-2-yl (2S,3R,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-propan-2-yl (2S,3R,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-propan-2-yl (2S,3R,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-oxopyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)C(=O)[C@H](c2ccccc2F)N1C(=O)OC(C)C.
What is the InChIKey of 2-O-ethyl 1-O-propan-2-yl (2S,3R,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is YVLHHWDYMCXNCP-IKGGRYGDSA-N. The full InChI is InChI=1S/C21H28FNO5/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/h8-12,15-17H,7H2,1-6H3/t15-,16+,17+/m1/s1.
What are the key properties of 2-O-ethyl 1-O-propan-2-yl (2S,3R,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-oxopyrrolidine-1,2-dicarboxylate?
2-O-ethyl 1-O-propan-2-yl (2S,3R,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 393.46 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 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,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140857625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).