methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate

C14H20N2O3 — CID 172839644

IUPACmethyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(C(=O)NNC(C)(C)C)ccc1C
InChIInChI=1S/C14H20N2O3/c1-9-6-7-10(8-11(9)13(18)19-5)12(17)15-16-14(2,3)4/h6-8,16H,1-5H3,(H,15,17)
InChIKeyWPUOOQALZIDFGW-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.81
Rot. Bonds3

About methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate

methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate (PubChem CID 172839644) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate
PubChem CID172839644
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(C(=O)NNC(C)(C)C)ccc1C
InChIInChI=1S/C14H20N2O3/c1-9-6-7-10(8-11(9)13(18)19-5)12(17)15-16-14(2,3)4/h6-8,16H,1-5H3,(H,15,17)
InChIKeyWPUOOQALZIDFGW-UHFFFAOYSA-N
XLogP1.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-acetyloxy-4-[(tert-butylamino)carbamoyl]phenyl] acetate
CID 134102316
N'-tert-butyl-4-fluorobenzohydrazide
CID 15617766
methyl 4-(hydrazinecarbonyl)-2-methylbenzoate
CID 162059999
methyl 5-acetyl-4-hydroxy-2-methylbenzoate
CID 13227613
N'-tert-butyl-4-(trifluoromethyl)benzohydrazide
CID 141237629
methyl 4-methyl-3-(2-methylpropanoyl)benzoate
CID 83388725
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
(3-methoxycarbonyl-4-methylphenyl)carbamic acid
CID 175178489
methyl 3-(2-bromoacetyl)-4-methylbenzoate
CID 90021973
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
methyl 5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoate;hydrochloride
CID 119337473
dimethyl 2-[(3,4-dimethylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 4228000

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate (CID 172839644) is methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate is COC(=O)c1cc(C(=O)NNC(C)(C)C)ccc1C.
What is the InChIKey of methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate?
The InChIKey is WPUOOQALZIDFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-6-7-10(8-11(9)13(18)19-5)12(17)15-16-14(2,3)4/h6-8,16H,1-5H3,(H,15,17).
What are the key properties of methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate?
methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate has a molecular weight of 264.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate is sourced from PubChem (CID 172839644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).