methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate

C14H17BrN2O3 — CID 47286802

IUPACmethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C14H17BrN2O3/c1-20-14(19)10-6-7-17(8-10)9-13(18)16-12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3,(H,16,18)
InChIKeyZKFRMSTUHHBRBS-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.88
Rot. Bonds4

About methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate

methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate (PubChem CID 47286802) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
PubChem CID47286802
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Namemethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C14H17BrN2O3/c1-20-14(19)10-6-7-17(8-10)9-13(18)16-12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3,(H,16,18)
InChIKeyZKFRMSTUHHBRBS-UHFFFAOYSA-N
XLogP1.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731413
N-(4-bromophenyl)-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 62916119
2-(4-amino-3-ethylpiperidin-1-yl)-N-(4-bromophenyl)acetamide
CID 81459153
methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742206
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742171
N-(4-bromophenyl)-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 55169623
N-(4-bromophenyl)-2-[4-(methylaminomethyl)piperidin-1-yl]acetamide
CID 63248697
methyl 1-[2-(2-chloroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47287034
methyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidine-4-carboxylate
CID 8591015
methyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731422
methyl 1-[2-(methoxycarbonylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 78925540

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate (CID 47286802) is methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(CC(=O)Nc2ccc(Br)cc2)C1.
What is the InChIKey of methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The InChIKey is ZKFRMSTUHHBRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-20-14(19)10-6-7-17(8-10)9-13(18)16-12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3,(H,16,18).
What are the key properties of methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate has a molecular weight of 341.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 47286802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).