1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate

C18H22FNO5 — CID 176835304

IUPAC1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(CCC2CO2)C[C@@H](F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22FNO5/c1-23-16(21)18(8-7-15-12-24-15)9-14(19)10-20(18)17(22)25-11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15?,18?/m1/s1
InChIKeyRVRBEGSZCCPZKH-KSTDHSDQSA-N
MW351.37 g/mol
LogP2.46
Rot. Bonds6

About 1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 176835304) has the molecular formula C18H22FNO5 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate
PubChem CID176835304
Molecular FormulaC18H22FNO5
Molecular Weight351.37 g/mol
Exact Mass351.15
IUPAC Name1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(CCC2CO2)C[C@@H](F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22FNO5/c1-23-16(21)18(8-7-15-12-24-15)9-14(19)10-20(18)17(22)25-11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15?,18?/m1/s1
InChIKeyRVRBEGSZCCPZKH-KSTDHSDQSA-N
XLogP2.46
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
6-benzyl 5-tert-butyl (6S)-5-azaspiro(2.4)heptane-5,6-dicarboxylate
CID 25324051
methyl 2-(N-benzyloxycarbonylamino)-5,6-epoxy-2-trifluoromethylhexanoate
CID 12968946
2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799
2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
CID 11727918
2-benzyl 1-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate
CID 15547570
(2R,3R)-3-Fluoro-pyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester
CID 68284516
3,3-Difluoropyrrolidine-1,2-dicarboxylic acid 1-benzyl 2-tert-butyl ester
CID 118865475
1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 3387867
1-Benzyl 2-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 86085
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 11078764
O2-benzyl O1-tert-butyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 11760513

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate (CID 176835304) is 1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate is COC(=O)C1(CCC2CO2)C[C@@H](F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is RVRBEGSZCCPZKH-KSTDHSDQSA-N. The full InChI is InChI=1S/C18H22FNO5/c1-23-16(21)18(8-7-15-12-24-15)9-14(19)10-20(18)17(22)25-11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15?,18?/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 351.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 176835304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).