methyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate

C17H20FNO4 — CID 99790478

IUPACmethyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C(=O)N2CCC[C@@H]2c2cccc(F)c2)O1
InChIInChI=1S/C17H20FNO4/c1-22-17(21)15-8-7-14(23-15)16(20)19-9-3-6-13(19)11-4-2-5-12(18)10-11/h2,4-5,10,13-15H,3,6-9H2,1H3/t13-,14+,15+/m1/s1
InChIKeyMDGYNSOORDZAFW-ILXRZTDVSA-N
MW321.35 g/mol
LogP2.21
Rot. Bonds3

About methyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate

methyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate (PubChem CID 99790478) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate
PubChem CID99790478
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Namemethyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C(=O)N2CCC[C@@H]2c2cccc(F)c2)O1
InChIInChI=1S/C17H20FNO4/c1-22-17(21)15-8-7-14(23-15)16(20)19-9-3-6-13(19)11-4-2-5-12(18)10-11/h2,4-5,10,13-15H,3,6-9H2,1H3/t13-,14+,15+/m1/s1
InChIKeyMDGYNSOORDZAFW-ILXRZTDVSA-N
XLogP2.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 3042478
[(3R,5R)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] acetate
CID 16671876
(2S,5R)-5-[cyclopentyl-[2-(2-fluorophenyl)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 138028384
(2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid
CID 164638073
methyl (4S,5R)-3-tert-butoxycarbonyl-2,2-dimethyl-4-(2,4-difluorophenyl)-5-oxazolidinecarboxylate
CID 15276490
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 54357806
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(2-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 54365105
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 153877878
[2-(2-fluorophenyl)pyrrolidin-1-yl]-[(2R)-oxan-2-yl]methanone
CID 174959180
[2-(2-fluorophenyl)pyrrolidin-1-yl]-[(2S)-oxan-2-yl]methanone
CID 174959181
N-[1-(4-fluorophenyl)ethyl]-N-methyloxolane-2-carboxamide
CID 42923003
Methyl 3-(4-fluorophenyl)-3-(oxolane-2-carbonylamino)propanoate
CID 45835343

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate?
The IUPAC name of methyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate (CID 99790478) is methyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate is COC(=O)[C@@H]1CC[C@@H](C(=O)N2CCC[C@@H]2c2cccc(F)c2)O1.
What is the InChIKey of methyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate?
The InChIKey is MDGYNSOORDZAFW-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-22-17(21)15-8-7-14(23-15)16(20)19-9-3-6-13(19)11-4-2-5-12(18)10-11/h2,4-5,10,13-15H,3,6-9H2,1H3/t13-,14+,15+/m1/s1.
What are the key properties of methyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate?
methyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate is sourced from PubChem (CID 99790478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).