methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate

C15H19IN2O3 — CID 78920387

IUPACmethyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(CC(=O)Nc2ccccc2I)C1
InChIInChI=1S/C15H19IN2O3/c1-21-15(20)11-5-4-8-18(9-11)10-14(19)17-13-7-3-2-6-12(13)16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,19)
InChIKeyTYMQBBARRCZSQB-UHFFFAOYSA-N
MW402.23 g/mol
LogP2.11
Rot. Bonds4

About methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate

methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 78920387) has the molecular formula C15H19IN2O3 and a molecular weight of 402.23 g/mol. Its IUPAC name is methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
PubChem CID78920387
Molecular FormulaC15H19IN2O3
Molecular Weight402.23 g/mol
Exact Mass402.04
IUPAC Namemethyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(CC(=O)Nc2ccccc2I)C1
InChIInChI=1S/C15H19IN2O3/c1-21-15(20)11-5-4-8-18(9-11)10-14(19)17-13-7-3-2-6-12(13)16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,19)
InChIKeyTYMQBBARRCZSQB-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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

ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163
methyl 1-[2-(2-chloroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47287034
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
methyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate
CID 115537541
ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533058
N-(2-methoxyphenyl)-2-[3-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
CID 166601980
methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731411
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide
CID 11940842
ethyl (3S)-1-[2-oxo-2-(2-phenylanilino)ethyl]piperidine-3-carboxylate
CID 8533241
ethyl (3S)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidine-3-carboxylate
CID 8532875
methyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731432
1-[2-(2-methoxyanilino)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
CID 86913235

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate (CID 78920387) is methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate is COC(=O)C1CCCN(CC(=O)Nc2ccccc2I)C1.
What is the InChIKey of methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is TYMQBBARRCZSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O3/c1-21-15(20)11-5-4-8-18(9-11)10-14(19)17-13-7-3-2-6-12(13)16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,19).
What are the key properties of methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate?
methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 402.23 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 78920387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).