(2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate

C17H21NO4 — CID 3315955

IUPAC(2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC2CCCCC2=O)cc1C
InChIInChI=1S/C17H21NO4/c1-11-7-8-13(9-12(11)2)17(21)18-10-16(20)22-15-6-4-3-5-14(15)19/h7-9,15H,3-6,10H2,1-2H3,(H,18,21)
InChIKeyKVCPZKAJUHINQS-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.09
Rot. Bonds4

About (2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate

(2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate (PubChem CID 3315955) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate
PubChem CID3315955
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC2CCCCC2=O)cc1C
InChIInChI=1S/C17H21NO4/c1-11-7-8-13(9-12(11)2)17(21)18-10-16(20)22-15-6-4-3-5-14(15)19/h7-9,15H,3-6,10H2,1-2H3,(H,18,21)
InChIKeyKVCPZKAJUHINQS-UHFFFAOYSA-N
XLogP2.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate?
The IUPAC name of (2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate (CID 3315955) is (2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for (2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate?
The canonical SMILES for (2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OC2CCCCC2=O)cc1C.
What is the InChIKey of (2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate?
The InChIKey is KVCPZKAJUHINQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-7-8-13(9-12(11)2)17(21)18-10-16(20)22-15-6-4-3-5-14(15)19/h7-9,15H,3-6,10H2,1-2H3,(H,18,21).
What are the key properties of (2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate?
(2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate has a molecular weight of 303.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 3315955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).