methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate

C11H19BrN2O3 — CID 106318980

IUPACmethyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate
SMILESCNC(=O)C1(C)CCN(CC(Br)C(=O)OC)C1
InChIInChI=1S/C11H19BrN2O3/c1-11(10(16)13-2)4-5-14(7-11)6-8(12)9(15)17-3/h8H,4-7H2,1-3H3,(H,13,16)
InChIKeyWNFKJAHJJSFSGC-UHFFFAOYSA-N
MW307.19 g/mol
LogP0.38
Rot. Bonds4

About methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate

methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate (PubChem CID 106318980) has the molecular formula C11H19BrN2O3 and a molecular weight of 307.19 g/mol. Its IUPAC name is methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate
PubChem CID106318980
Molecular FormulaC11H19BrN2O3
Molecular Weight307.19 g/mol
Exact Mass306.06
IUPAC Namemethyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate
SMILESCNC(=O)C1(C)CCN(CC(Br)C(=O)OC)C1
InChIInChI=1S/C11H19BrN2O3/c1-11(10(16)13-2)4-5-14(7-11)6-8(12)9(15)17-3/h8H,4-7H2,1-3H3,(H,13,16)
InChIKeyWNFKJAHJJSFSGC-UHFFFAOYSA-N
XLogP0.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate 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

2-amino-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoic acid
CID 106318954
2-methyl-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoic acid
CID 106318937
ethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate
CID 106318945
N,3-dimethyl-1-[2-(methylamino)ethyl]pyrrolidine-3-carboxamide
CID 106318104
ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate
CID 114172924
methyl 3-(azepan-1-yl)-2-bromopropanoate
CID 81099899
(Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid
CID 106318992
1-(3-hydrazinyl-3-oxopropyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106322049
1-[2-(ethylamino)ethyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318064
1-(4-hydrazinyl-4-oxobutyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 114173352
N,3-dimethyl-1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120904288
methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate
CID 81098657

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate?
The IUPAC name of methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate (CID 106318980) is methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate?
The canonical SMILES for methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate is CNC(=O)C1(C)CCN(CC(Br)C(=O)OC)C1.
What is the InChIKey of methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate?
The InChIKey is WNFKJAHJJSFSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O3/c1-11(10(16)13-2)4-5-14(7-11)6-8(12)9(15)17-3/h8H,4-7H2,1-3H3,(H,13,16).
What are the key properties of methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate?
methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate has a molecular weight of 307.19 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate is sourced from PubChem (CID 106318980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).