methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate

C14H16BrNO3 — CID 104852881

IUPACmethyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(C)cc(Br)c2)C1
InChIInChI=1S/C14H16BrNO3/c1-9-5-11(7-12(15)6-9)13(17)16-4-3-10(8-16)14(18)19-2/h5-7,10H,3-4,8H2,1-2H3
InChIKeyKOESKATWMBHDSJ-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.39
Rot. Bonds2

About methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate

methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate (PubChem CID 104852881) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate
PubChem CID104852881
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Namemethyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(C)cc(Br)c2)C1
InChIInChI=1S/C14H16BrNO3/c1-9-5-11(7-12(15)6-9)13(17)16-4-3-10(8-16)14(18)19-2/h5-7,10H,3-4,8H2,1-2H3
InChIKeyKOESKATWMBHDSJ-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate
CID 104853374
1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxamide
CID 104851796
1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide
CID 104851586
(3-bromo-5-methylphenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 113460719
6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 104852905
methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate
CID 47340248
methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 84581364
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802
methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 78985801
methyl 1-(5-bromothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78919235
methyl 1-[3-(dimethylamino)benzoyl]pyrrolidine-3-carboxylate
CID 47340246

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate (CID 104852881) is methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)c2cc(C)cc(Br)c2)C1.
What is the InChIKey of methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate?
The InChIKey is KOESKATWMBHDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9-5-11(7-12(15)6-9)13(17)16-4-3-10(8-16)14(18)19-2/h5-7,10H,3-4,8H2,1-2H3.
What are the key properties of methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate?
methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 104852881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).