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

C15H19IN2O3 — CID 112731432

IUPACmethyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2ccc(I)cc2C)C1
InChIInChI=1S/C15H19IN2O3/c1-10-7-12(16)3-4-13(10)17-14(19)9-18-6-5-11(8-18)15(20)21-2/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,17,19)
InChIKeySDZMLGODPYNISA-UHFFFAOYSA-N
MW402.23 g/mol
LogP2.03
Rot. Bonds4

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

methyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate (PubChem CID 112731432) has the molecular formula C15H19IN2O3 and a molecular weight of 402.23 g/mol. Its IUPAC name is methyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
PubChem CID112731432
Molecular FormulaC15H19IN2O3
Molecular Weight402.23 g/mol
Exact Mass402.04
IUPAC Namemethyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2ccc(I)cc2C)C1
InChIInChI=1S/C15H19IN2O3/c1-10-7-12(16)3-4-13(10)17-14(19)9-18-6-5-11(8-18)15(20)21-2/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,17,19)
InChIKeySDZMLGODPYNISA-UHFFFAOYSA-N
XLogP2.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxy-4-methylpiperidin-1-yl)-N-(4-iodo-2-methylphenyl)acetamide
CID 103898494
2-(4-amino-3-methylpiperidin-1-yl)-N-(4-iodo-2-methylphenyl)acetamide;hydrochloride
CID 119924876
methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731416
methyl 1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731413
N-(4-iodo-2-methylphenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 65447509
methyl 1-[2-(2-chloroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47287034
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-iodo-2-methylphenyl)acetamide
CID 8899909
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(4-iodo-2-methylphenyl)acetamide
CID 60973242
2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64617120
methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 78920387
methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731411
2-(cyclopropylmethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 54924927

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate (CID 112731432) is methyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(CC(=O)Nc2ccc(I)cc2C)C1.
What is the InChIKey of methyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The InChIKey is SDZMLGODPYNISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O3/c1-10-7-12(16)3-4-13(10)17-14(19)9-18-6-5-11(8-18)15(20)21-2/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,17,19).
What are the key properties of methyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate has a molecular weight of 402.23 g/mol, XLogP of 2.03, 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-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112731432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).