2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine

C26H41BrN2O5 — CID 158186859

IUPAC2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1.CCN(C(C)C)C(C)C
InChIInChI=1S/C18H22BrNO5.C8H19N/c1-18(2,3)25-17(23)20-10-4-5-14(20)16(22)24-11-15(21)12-6-8-13(19)9-7-12;1-6-9(7(2)3)8(4)5/h6-9,14H,4-5,10-11H2,1-3H3;7-8H,6H2,1-5H3/t14-;/m0./s1
InChIKeyFZGAJLKBCJGMAR-UQKRIMTDSA-N
MW541.53 g/mol
LogP5.70
Rot. Bonds7

About 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine

2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine (PubChem CID 158186859) has the molecular formula C26H41BrN2O5 and a molecular weight of 541.53 g/mol. Its IUPAC name is 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
PubChem CID158186859
Molecular FormulaC26H41BrN2O5
Molecular Weight541.53 g/mol
Exact Mass540.22
IUPAC Name2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1.CCN(C(C)C)C(C)C
InChIInChI=1S/C18H22BrNO5.C8H19N/c1-18(2,3)25-17(23)20-10-4-5-14(20)16(22)24-11-15(21)12-6-8-13(19)9-7-12;1-6-9(7(2)3)8(4)5/h6-9,14H,4-5,10-11H2,1-3H3;7-8H,6H2,1-5H3/t14-;/m0./s1
InChIKeyFZGAJLKBCJGMAR-UQKRIMTDSA-N
XLogP5.70
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-[2-(4-bromo-3-methylphenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59166386
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59610406
1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
CID 77449072
2-O-[2-(3-bromo-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611085
1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate
CID 118530918
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 118477918
1-O-tert-butyl 2-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzofuran-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611081
1-O-tert-butyl 2-O-[2-[4-[4-[4-[(2S)-1-methylpyrrolidin-2-yl]-4-oxobutanoyl]phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 58498822
2-O-[2-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-oxoethyl] 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 91271855
1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908691
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 122491760

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine?
The IUPAC name of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine (CID 158186859) is 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine?
The canonical SMILES for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1.CCN(C(C)C)C(C)C.
What is the InChIKey of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine?
The InChIKey is FZGAJLKBCJGMAR-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H22BrNO5.C8H19N/c1-18(2,3)25-17(23)20-10-4-5-14(20)16(22)24-11-15(21)12-6-8-13(19)9-7-12;1-6-9(7(2)3)8(4)5/h6-9,14H,4-5,10-11H2,1-3H3;7-8H,6H2,1-5H3/t14-;/m0./s1.
What are the key properties of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine?
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine has a molecular weight of 541.53 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 158186859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).