1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate

C18H23F2NO4 — CID 67372399

IUPAC1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](c2ccc(F)c(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23F2NO4/c1-5-24-16(22)15-9-8-14(11-6-7-12(19)13(20)10-11)21(15)17(23)25-18(2,3)4/h6-7,10,14-15H,5,8-9H2,1-4H3/t14-,15+/m0/s1
InChIKeyJDPOYGLJCDPDHU-LSDHHAIUSA-N
MW355.38 g/mol
LogP3.97
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 67372399) has the molecular formula C18H23F2NO4 and a molecular weight of 355.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
PubChem CID67372399
Molecular FormulaC18H23F2NO4
Molecular Weight355.38 g/mol
Exact Mass355.16
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](c2ccc(F)c(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23F2NO4/c1-5-24-16(22)15-9-8-14(11-6-7-12(19)13(20)10-11)21(15)17(23)25-18(2,3)4/h6-7,10,14-15H,5,8-9H2,1-4H3/t14-,15+/m0/s1
InChIKeyJDPOYGLJCDPDHU-LSDHHAIUSA-N
XLogP3.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 150519023
tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 138716386
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 170902801
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate
CID 125498249

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate (CID 67372399) is 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@H]1CC[C@@H](c2ccc(F)c(F)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is JDPOYGLJCDPDHU-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23F2NO4/c1-5-24-16(22)15-9-8-14(11-6-7-12(19)13(20)10-11)21(15)17(23)25-18(2,3)4/h6-7,10,14-15H,5,8-9H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 355.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67372399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).