1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate

C19H25BrFNO4 — CID 153423225

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(CCc2ccc(Br)cc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25BrFNO4/c1-19(2,3)26-18(24)22-11-12(9-16(22)17(23)25-4)5-6-13-7-8-14(20)10-15(13)21/h7-8,10,12,16H,5-6,9,11H2,1-4H3/t12?,16-/m0/s1
InChIKeyJHWTXLXVRNXEPG-INSVYWFGSA-N
MW430.31 g/mol
LogP4.32
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 153423225) has the molecular formula C19H25BrFNO4 and a molecular weight of 430.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate
PubChem CID153423225
Molecular FormulaC19H25BrFNO4
Molecular Weight430.31 g/mol
Exact Mass429.10
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(CCc2ccc(Br)cc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25BrFNO4/c1-19(2,3)26-18(24)22-11-12(9-16(22)17(23)25-4)5-6-13-7-8-14(20)10-15(13)21/h7-8,10,12,16H,5-6,9,11H2,1-4H3/t12?,16-/m0/s1
InChIKeyJHWTXLXVRNXEPG-INSVYWFGSA-N
XLogP4.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-Dimethylethyl) (2S,4S)-4-(phenylmethyl)-1,2-pyrrolidinedicarboxylate
CID 11012191
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate
CID 146165390
Methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 164674138
1-(tert-butyl) 2-(3-phenylpropyl) (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 168301552
1-O-tert-butyl 2-O-methyl (2S,3S)-3-phenylpyrrolidine-1,2-dicarboxylate
CID 12084734
(-)-methyl (2-(4-bromophenyl)acetyl)-L-prolinate
CID 93039628
1-tert-Butyl 2-methyl cis-3-phenylpyrrolidine-1,2-dicarboxylate
CID 118088746
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(2-fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2761967
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(3-fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2761969
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(4-fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2761972
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(3,4-difluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2762023
(2S,3R)-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11185951

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate (CID 153423225) is 1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(CCc2ccc(Br)cc2F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is JHWTXLXVRNXEPG-INSVYWFGSA-N. The full InChI is InChI=1S/C19H25BrFNO4/c1-19(2,3)26-18(24)22-11-12(9-16(22)17(23)25-4)5-6-13-7-8-14(20)10-15(13)21/h7-8,10,12,16H,5-6,9,11H2,1-4H3/t12?,16-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 430.31 g/mol, XLogP of 4.32, 4 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 (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 153423225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).