methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate

C14H16BrNO3 — CID 142833413

IUPACmethyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(/C=C/Oc2cccc(Br)c2)CN1
InChIInChI=1S/C14H16BrNO3/c1-18-14(17)13-7-10(9-16-13)5-6-19-12-4-2-3-11(15)8-12/h2-6,8,10,13,16H,7,9H2,1H3/b6-5+/t10?,13-/m0/s1
InChIKeyHZSZNBMIOAMNEX-LWRBJFJMSA-N
MW326.19 g/mol
LogP2.49
Rot. Bonds4

About methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate

methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate (PubChem CID 142833413) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate
PubChem CID142833413
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Namemethyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(/C=C/Oc2cccc(Br)c2)CN1
InChIInChI=1S/C14H16BrNO3/c1-18-14(17)13-7-10(9-16-13)5-6-19-12-4-2-3-11(15)8-12/h2-6,8,10,13,16H,7,9H2,1H3/b6-5+/t10?,13-/m0/s1
InChIKeyHZSZNBMIOAMNEX-LWRBJFJMSA-N
XLogP2.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]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

methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 117270163
methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate
CID 58005102
methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
CID 98006403
methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
CID 26192738
methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 98006385
(3-bromophenyl) formate
CID 23207322
methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 26192753
methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 24902883
methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate
CID 98006864
methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410441
methyl (2R,4R)-4-(3-methoxyphenyl)piperidine-2-carboxylate
CID 96530313
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
CID 166640242

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate (CID 142833413) is methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(/C=C/Oc2cccc(Br)c2)CN1.
What is the InChIKey of methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate?
The InChIKey is HZSZNBMIOAMNEX-LWRBJFJMSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-18-14(17)13-7-10(9-16-13)5-6-19-12-4-2-3-11(15)8-12/h2-6,8,10,13,16H,7,9H2,1H3/b6-5+/t10?,13-/m0/s1.
What are the key properties of methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate?
methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 142833413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).