methyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate

C16H22N2O4 — CID 551813

IUPACmethyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate
SMILESCCC(C(=O)OC)(C(=O)N(C)C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C16H22N2O4/c1-6-16(14(20)22-5,12-10-8-7-9-11-12)13(19)18(4)15(21)17(2)3/h7-11H,6H2,1-5H3
InChIKeyOIZBFQRDYVUJPM-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.65
Rot. Bonds4

About methyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate

methyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate (PubChem CID 551813) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate
PubChem CID551813
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate
SMILESCCC(C(=O)OC)(C(=O)N(C)C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C16H22N2O4/c1-6-16(14(20)22-5,12-10-8-7-9-11-12)13(19)18(4)15(21)17(2)3/h7-11H,6H2,1-5H3
InChIKeyOIZBFQRDYVUJPM-UHFFFAOYSA-N
XLogP1.65
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate
CID 12003354
methyl 2-methyl-2-phenylbutanoate
CID 562613
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
dipropan-2-yl 2-ethyl-2-phenylpropanedioate
CID 118088427
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628
lithium;sodium;2-ethyl-2-phenylpropanedioic acid;hydride
CID 174967816
2-carbonochloridoyl-2-phenylbutanoic acid
CID 82254336
CID 91481469
CID 91481469
methyl 2-hydroxy-2-methyl-4-phenylpent-4-enoate
CID 102353733
bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate
CID 118088367
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925

Frequently Asked Questions

What is the IUPAC name of methyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate?
The IUPAC name of methyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate (CID 551813) is methyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate.
What is the SMILES notation for methyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate?
The canonical SMILES for methyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate is CCC(C(=O)OC)(C(=O)N(C)C(=O)N(C)C)c1ccccc1.
What is the InChIKey of methyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate?
The InChIKey is OIZBFQRDYVUJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-6-16(14(20)22-5,12-10-8-7-9-11-12)13(19)18(4)15(21)17(2)3/h7-11H,6H2,1-5H3.
What are the key properties of methyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate?
methyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate has a molecular weight of 306.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[dimethylcarbamoyl(methyl)carbamoyl]-2-phenylbutanoate is sourced from PubChem (CID 551813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).