1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate

C18H24FNO4 — CID 101423756

IUPAC1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO4/c1-17(2,3)24-16(22)20-12-14(19)11-18(20,15(21)23-4)10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3/t14-,18-/m1/s1
InChIKeyIKEMFFKZNWLHNF-RDTXWAMCSA-N
MW337.39 g/mol
LogP3.12
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate (PubChem CID 101423756) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
PubChem CID101423756
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO4/c1-17(2,3)24-16(22)20-12-14(19)11-18(20,15(21)23-4)10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3/t14-,18-/m1/s1
InChIKeyIKEMFFKZNWLHNF-RDTXWAMCSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 177365257
(2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 67034148
3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 11394792
1-O-tert-butyl 2-O-methyl 2-(phenylmethoxymethyl)-4-trimethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 174039853
1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 162677631
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
(3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 11152265
2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate
CID 142960074
1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate
CID 177365305
tert-butyl (2S,4S)-2-benzyl-2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391049

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate (CID 101423756) is 1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(Cc2ccccc2)C[C@@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is IKEMFFKZNWLHNF-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-17(2,3)24-16(22)20-12-14(19)11-18(20,15(21)23-4)10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3/t14-,18-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 337.39 g/mol, XLogP of 3.12, 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-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 101423756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).