1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C14H19BrClNO4 — CID 119909419

IUPAC1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCOc1ccc(CN2CCCC2C(=O)O)c(Br)c1OC.Cl
InChIInChI=1S/C14H18BrNO4.ClH/c1-19-11-6-5-9(12(15)13(11)20-2)8-16-7-3-4-10(16)14(17)18;/h5-6,10H,3-4,7-8H2,1-2H3,(H,17,18);1H
InChIKeyNVOIYCDUWDXZAW-UHFFFAOYSA-N
MW380.67 g/mol
LogP2.94
Rot. Bonds5

About 1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119909419) has the molecular formula C14H19BrClNO4 and a molecular weight of 380.67 g/mol. Its IUPAC name is 1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119909419
Molecular FormulaC14H19BrClNO4
Molecular Weight380.67 g/mol
Exact Mass379.02
IUPAC Name1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCOc1ccc(CN2CCCC2C(=O)O)c(Br)c1OC.Cl
InChIInChI=1S/C14H18BrNO4.ClH/c1-19-11-6-5-9(12(15)13(11)20-2)8-16-7-3-4-10(16)14(17)18;/h5-6,10H,3-4,7-8H2,1-2H3,(H,17,18);1H
InChIKeyNVOIYCDUWDXZAW-UHFFFAOYSA-N
XLogP2.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.67
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride 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

1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998216
1-[(2-methoxy-4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036642
1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4612609
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
(2R)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 170899024
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036450
1-[(4-methoxy-3,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3265139
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 119914283
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909083

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119909419) is 1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is COc1ccc(CN2CCCC2C(=O)O)c(Br)c1OC.Cl.
What is the InChIKey of 1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is NVOIYCDUWDXZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4.ClH/c1-19-11-6-5-9(12(15)13(11)20-2)8-16-7-3-4-10(16)14(17)18;/h5-6,10H,3-4,7-8H2,1-2H3,(H,17,18);1H.
What are the key properties of 1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 380.67 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119909419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).