1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate

C16H20FNO4 — CID 67127000

IUPAC1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1CF
InChIInChI=1S/C16H20FNO4/c1-2-21-15(19)14-10-18(9-13(14)8-17)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14-/m0/s1
InChIKeyXXEVIIRAXVJLSA-KBPBESRZSA-N
MW309.34 g/mol
LogP2.40
Rot. Bonds5

About 1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 67127000) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
PubChem CID67127000
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1CF
InChIInChI=1S/C16H20FNO4/c1-2-21-15(19)14-10-18(9-13(14)8-17)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14-/m0/s1
InChIKeyXXEVIIRAXVJLSA-KBPBESRZSA-N
XLogP2.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 2-oxopyrrolidine-1-carboxylate
CID 10932936
1-N-Cbz-pyrrolidine-3-carboxylic acid
CID 18538483
benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate
CID 44523470
1-Benzyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate
CID 15043278
1,3-Pyrrolidinedicarboxylic acid, 4-ethyl-, 1-(phenylmethyl) ester, (3R,4S)-
CID 89439875
Benzyl 3-formylpyrrolidine-1-carboxylate
CID 4620242
3-(Benzyloxycarbonyl-ethoxycarbonylmethyl-amino)-propionic acid ethyl ester
CID 54758795
Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate
CID 15197579
3-Benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate
CID 12162212
Benzyl ethyl piperidine-1,3-dicarboxylate
CID 17999271
1-[(Phenylmethoxy)carbonyl]-3-pyrrolidineacetic acid
CID 44828596
1-N-Cbz-4-hydroxy-beta-proline
CID 44890918

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate (CID 67127000) is 1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1CF.
What is the InChIKey of 1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is XXEVIIRAXVJLSA-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-2-21-15(19)14-10-18(9-13(14)8-17)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of 1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 309.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 67127000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).