3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate

C24H26BrNO6 — CID 11627526

IUPAC3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC2COC(c3ccccc3)OC2)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C24H26BrNO6/c1-2-29-22(27)21-13-26(12-20(21)16-8-10-18(25)11-9-16)24(28)32-19-14-30-23(31-15-19)17-6-4-3-5-7-17/h3-11,19-21,23H,2,12-15H2,1H3/t19?,20-,21+,23?/m1/s1
InChIKeyIKGYXNFDMJFCIP-BTDURJGWSA-N
MW504.38 g/mol
LogP4.28
Rot. Bonds5

About 3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate

3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 11627526) has the molecular formula C24H26BrNO6 and a molecular weight of 504.38 g/mol. Its IUPAC name is 3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate
PubChem CID11627526
Molecular FormulaC24H26BrNO6
Molecular Weight504.38 g/mol
Exact Mass503.09
IUPAC Name3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC2COC(c3ccccc3)OC2)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C24H26BrNO6/c1-2-29-22(27)21-13-26(12-20(21)16-8-10-18(25)11-9-16)24(28)32-19-14-30-23(31-15-19)17-6-4-3-5-7-17/h3-11,19-21,23H,2,12-15H2,1H3/t19?,20-,21+,23?/m1/s1
InChIKeyIKGYXNFDMJFCIP-BTDURJGWSA-N
XLogP4.28
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate
CID 59454193
ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate
CID 54057222
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
(2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate
CID 102258181
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
ethyl 5-(4-bromophenyl)oxepane-4-carboxylate
CID 144536290
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid
CID 91055272
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
CID 68542237
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
ethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate
CID 134506945

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate (CID 11627526) is 3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CN(C(=O)OC2COC(c3ccccc3)OC2)C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of 3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is IKGYXNFDMJFCIP-BTDURJGWSA-N. The full InChI is InChI=1S/C24H26BrNO6/c1-2-29-22(27)21-13-26(12-20(21)16-8-10-18(25)11-9-16)24(28)32-19-14-30-23(31-15-19)17-6-4-3-5-7-17/h3-11,19-21,23H,2,12-15H2,1H3/t19?,20-,21+,23?/m1/s1.
What are the key properties of 3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate?
3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 504.38 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 11627526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).