methyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate

C16H21NO3 — CID 2924875

IUPACmethyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)Nc1ccccc1C)C1CCCC1
InChIInChI=1S/C16H21NO3/c1-11-7-3-6-10-13(11)17-15(18)14(16(19)20-2)12-8-4-5-9-12/h3,6-7,10,12,14H,4-5,8-9H2,1-2H3,(H,17,18)
InChIKeyWHEWPLVRGNUGKG-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.91
Rot. Bonds4

About methyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate

methyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate (PubChem CID 2924875) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate
PubChem CID2924875
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)Nc1ccccc1C)C1CCCC1
InChIInChI=1S/C16H21NO3/c1-11-7-3-6-10-13(11)17-15(18)14(16(19)20-2)12-8-4-5-9-12/h3,6-7,10,12,14H,4-5,8-9H2,1-2H3,(H,17,18)
InChIKeyWHEWPLVRGNUGKG-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate?
The IUPAC name of methyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate (CID 2924875) is methyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate.
What is the SMILES notation for methyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate?
The canonical SMILES for methyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate is COC(=O)C(C(=O)Nc1ccccc1C)C1CCCC1.
What is the InChIKey of methyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate?
The InChIKey is WHEWPLVRGNUGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-7-3-6-10-13(11)17-15(18)14(16(19)20-2)12-8-4-5-9-12/h3,6-7,10,12,14H,4-5,8-9H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate?
methyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate has a molecular weight of 275.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopentyl-3-(2-methylanilino)-3-oxopropanoate is sourced from PubChem (CID 2924875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).