methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

C14H18BrNO3 — CID 55211640

IUPACmethyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-18-13-6-5-10(8-11(13)15)9-16-7-3-4-12(16)14(17)19-2/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyGSNYRGHBONBKJG-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.60
Rot. Bonds4

About methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 55211640) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID55211640
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-18-13-6-5-10(8-11(13)15)9-16-7-3-4-12(16)14(17)19-2/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyGSNYRGHBONBKJG-UHFFFAOYSA-N
XLogP2.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-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

ethyl 1-[(3-bromo-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 78915187
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 62028427
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine
CID 54971394
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 63382595
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine
CID 62580190
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
methyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate
CID 78992339

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate (CID 55211640) is methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1Cc1ccc(OC)c(Br)c1.
What is the InChIKey of methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is GSNYRGHBONBKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-18-13-6-5-10(8-11(13)15)9-16-7-3-4-12(16)14(17)19-2/h5-6,8,12H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 328.21 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 55211640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).