methyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate

C12H14NO3- — CID 163773913

IUPACmethyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(N(C)[O-])c1
InChIInChI=1S/C12H14NO3/c1-13(15)11-7-9(12(14)16-2)5-6-10(11)8-3-4-8/h5-8H,3-4H2,1-2H3/q-1
InChIKeyKWYLAIAMDAIKFD-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.28
Rot. Bonds3

About methyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate

methyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate (PubChem CID 163773913) has the molecular formula C12H14NO3- and a molecular weight of 220.25 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate
PubChem CID163773913
Molecular FormulaC12H14NO3-
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Namemethyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(N(C)[O-])c1
InChIInChI=1S/C12H14NO3/c1-13(15)11-7-9(12(14)16-2)5-6-10(11)8-3-4-8/h5-8H,3-4H2,1-2H3/q-1
InChIKeyKWYLAIAMDAIKFD-UHFFFAOYSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 3-methyl-4-(oxan-4-yl)benzoate
CID 163758903
methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate
CID 82785545
methyl 6-cyclopropylnaphthalene-2-carboxylate
CID 54752886
methyl 4-(3,5-dicyclopropyl-N-methylanilino)benzoate
CID 156776197
methyl 4-amino-3-[methyl-(4-methylcyclohexyl)amino]benzoate
CID 82785655
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate
CID 82785492
methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate
CID 82784822
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 4-methoxy-3-piperidin-4-ylbenzoate
CID 139793069
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate?
The IUPAC name of methyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate (CID 163773913) is methyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate?
The canonical SMILES for methyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate is COC(=O)c1ccc(C2CC2)c(N(C)[O-])c1.
What is the InChIKey of methyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate?
The InChIKey is KWYLAIAMDAIKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO3/c1-13(15)11-7-9(12(14)16-2)5-6-10(11)8-3-4-8/h5-8H,3-4H2,1-2H3/q-1.
What are the key properties of methyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate?
methyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate has a molecular weight of 220.25 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate is sourced from PubChem (CID 163773913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).