2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate

C19H24BrF2NO5 — CID 151011450

IUPAC2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(OC(F)F)CC1C(=O)OCCc1ccc(Br)cc1
InChIInChI=1S/C19H24BrF2NO5/c1-19(2,3)28-18(25)23-11-14(27-17(21)22)10-15(23)16(24)26-9-8-12-4-6-13(20)7-5-12/h4-7,14-15,17H,8-11H2,1-3H3
InChIKeyLWEMRNPHOWRZBM-UHFFFAOYSA-N
MW464.30 g/mol
LogP4.15
Rot. Bonds6

About 2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate

2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate (PubChem CID 151011450) has the molecular formula C19H24BrF2NO5 and a molecular weight of 464.30 g/mol. Its IUPAC name is 2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
PubChem CID151011450
Molecular FormulaC19H24BrF2NO5
Molecular Weight464.30 g/mol
Exact Mass463.08
IUPAC Name2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(OC(F)F)CC1C(=O)OCCc1ccc(Br)cc1
InChIInChI=1S/C19H24BrF2NO5/c1-19(2,3)28-18(25)23-11-14(27-17(21)22)10-15(23)16(24)26-9-8-12-4-6-13(20)7-5-12/h4-7,14-15,17H,8-11H2,1-3H3
InChIKeyLWEMRNPHOWRZBM-UHFFFAOYSA-N
XLogP4.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(tert-butyl) 2-(3-phenylpropyl) (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 168301552
2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 57816568
Boc-Pro-DL-OAla(CF3)-Ph(4-Br)
CID 57816636
(2S,4S)-1-Benzyl 2-methyl 4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate
CID 59436413
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 59610568
Boc-aHyp(CHF2)-OGly-Ph(4-Br)
CID 59611417
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate
CID 66620890
4-Difluoromethoxy-pyrrolidine-1,2-dicarboxylic acid 2-[2-(4-bromo-phenyl)-2-oxo-ethyl]ester 1-tert-butyl ester
CID 66621203
1-Tert-butyl 2-methyl 2-(4-bromobenzyl)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 66705632
2-[2-(4-Bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid
CID 66788913
4-Difluoromethoxymethyl-pyrrolidine-1,2-dicarboxylic acid 2-[2-(4-bromo-phenyl)-2-oxo-ethyl]ester 1-tert-butyl ester
CID 66788989
2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 67496187

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate (CID 151011450) is 2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(OC(F)F)CC1C(=O)OCCc1ccc(Br)cc1.
What is the InChIKey of 2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate?
The InChIKey is LWEMRNPHOWRZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrF2NO5/c1-19(2,3)28-18(25)23-11-14(27-17(21)22)10-15(23)16(24)26-9-8-12-4-6-13(20)7-5-12/h4-7,14-15,17H,8-11H2,1-3H3.
What are the key properties of 2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate?
2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate has a molecular weight of 464.30 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 151011450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).