1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate

C18H24BrNO4 — CID 11153739

IUPAC1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrNO4/c1-5-23-16(21)15-14(12-6-8-13(19)9-7-12)10-11-20(15)17(22)24-18(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyRCYVQIUOMFPFKB-CABCVRRESA-N
MW398.30 g/mol
LogP4.11
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 11153739) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate
PubChem CID11153739
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrNO4/c1-5-23-16(21)15-14(12-6-8-13(19)9-7-12)10-11-20(15)17(22)24-18(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyRCYVQIUOMFPFKB-CABCVRRESA-N
XLogP4.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate
CID 138743570
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
CID 11184884
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 11748041
tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 126678374
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate
CID 175385818
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate
CID 163323409
(2S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166842542
tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
CID 112547167
tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 131873358

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate (CID 11153739) is 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is RCYVQIUOMFPFKB-CABCVRRESA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-5-23-16(21)15-14(12-6-8-13(19)9-7-12)10-11-20(15)17(22)24-18(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 398.30 g/mol, XLogP of 4.11, 3 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-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11153739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).