ditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate

C23H32BrNO6 — CID 11294952

IUPACditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H](c1ccc(Br)cc1)[C@H]1CC[C@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32BrNO6/c1-22(2,3)30-19(26)17-13-12-16(25(17)21(28)31-23(4,5)6)18(20(27)29-7)14-8-10-15(24)11-9-14/h8-11,16-18H,12-13H2,1-7H3/t16-,17-,18+/m1/s1
InChIKeyCEDPWNNSJBRVMV-KURKYZTESA-N
MW498.41 g/mol
LogP4.82
Rot. Bonds4

About ditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate

ditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 11294952) has the molecular formula C23H32BrNO6 and a molecular weight of 498.41 g/mol. Its IUPAC name is ditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
PubChem CID11294952
Molecular FormulaC23H32BrNO6
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Nameditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H](c1ccc(Br)cc1)[C@H]1CC[C@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32BrNO6/c1-22(2,3)30-19(26)17-13-12-16(25(17)21(28)31-23(4,5)6)18(20(27)29-7)14-8-10-15(24)11-9-14/h8-11,16-18H,12-13H2,1-7H3/t16-,17-,18+/m1/s1
InChIKeyCEDPWNNSJBRVMV-KURKYZTESA-N
XLogP4.82
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 121454648
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
CID 121454620
tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate
CID 163259819
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
CID 28703969
tert-butyl 3-[1-(4-bromophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24515347
tert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate
CID 145214138
3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58209555
tert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 90436345
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 90396714
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate (CID 11294952) is ditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H](c1ccc(Br)cc1)[C@H]1CC[C@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is CEDPWNNSJBRVMV-KURKYZTESA-N. The full InChI is InChI=1S/C23H32BrNO6/c1-22(2,3)30-19(26)17-13-12-16(25(17)21(28)31-23(4,5)6)18(20(27)29-7)14-8-10-15(24)11-9-14/h8-11,16-18H,12-13H2,1-7H3/t16-,17-,18+/m1/s1.
What are the key properties of ditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 498.41 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11294952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).