(3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H24BrNO3 — CID 3404462

IUPAC(3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCc1ccc(N2CC(C(=O)OCc3cccc(Br)c3)CC2=O)cc1
InChIInChI=1S/C22H24BrNO3/c1-2-3-5-16-8-10-20(11-9-16)24-14-18(13-21(24)25)22(26)27-15-17-6-4-7-19(23)12-17/h4,6-12,18H,2-3,5,13-15H2,1H3
InChIKeyJYBBVUGIEBTVTM-UHFFFAOYSA-N
MW430.34 g/mol
LogP4.89
Rot. Bonds7

About (3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate

(3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 3404462) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is (3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID3404462
Molecular FormulaC22H24BrNO3
Molecular Weight430.34 g/mol
Exact Mass429.09
IUPAC Name(3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCc1ccc(N2CC(C(=O)OCc3cccc(Br)c3)CC2=O)cc1
InChIInChI=1S/C22H24BrNO3/c1-2-3-5-16-8-10-20(11-9-16)24-14-18(13-21(24)25)22(26)27-15-17-6-4-7-19(23)12-17/h4,6-12,18H,2-3,5,13-15H2,1H3
InChIKeyJYBBVUGIEBTVTM-UHFFFAOYSA-N
XLogP4.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3400881
(3-chlorophenyl)methyl (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952069
1-(4-butylphenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide
CID 46581289
1-(4-butylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47160631
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7729115
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
(4-fluorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615469
(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1096995
N-(3-bromophenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4667771
(4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137506
N-(4-butylphenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3107620
(3-fluoro-4-methoxyphenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55325705

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 3404462) is (3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate is CCCCc1ccc(N2CC(C(=O)OCc3cccc(Br)c3)CC2=O)cc1.
What is the InChIKey of (3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JYBBVUGIEBTVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO3/c1-2-3-5-16-8-10-20(11-9-16)24-14-18(13-21(24)25)22(26)27-15-17-6-4-7-19(23)12-17/h4,6-12,18H,2-3,5,13-15H2,1H3.
What are the key properties of (3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate?
(3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 430.34 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3404462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).