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

C16H19F2NO4 — CID 162471277

IUPAC1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(F)F
InChIInChI=1S/C16H19F2NO4/c1-2-22-15(20)13-9-19(8-12(13)14(17)18)16(21)23-10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/t12-,13-/m0/s1
InChIKeyDCROIYWPBFWSCN-STQMWFEESA-N
MW327.33 g/mol
LogP2.70
Rot. Bonds5

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

1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 162471277) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate
PubChem CID162471277
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(F)F
InChIInChI=1S/C16H19F2NO4/c1-2-22-15(20)13-9-19(8-12(13)14(17)18)16(21)23-10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/t12-,13-/m0/s1
InChIKeyDCROIYWPBFWSCN-STQMWFEESA-N
XLogP2.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate
CID 67490800
1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate
CID 99770766
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 141213122
1-O-benzyl 3-O-ethyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate
CID 86318907
1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate
CID 86318908
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
CID 140847052
CID 140847052
benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate
CID 125483175
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate (CID 162471277) is 1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(F)F.
What is the InChIKey of 1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is DCROIYWPBFWSCN-STQMWFEESA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-2-22-15(20)13-9-19(8-12(13)14(17)18)16(21)23-10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of 1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 327.33 g/mol, XLogP of 2.70, 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-(difluoromethyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 162471277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).