methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate

C14H20N2O4 — CID 166088650

IUPACmethyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC2COCC2(C)OC)c1
InChIInChI=1S/C14H20N2O4/c1-14(19-3)8-20-7-12(14)16-11-6-9(13(17)18-2)4-5-10(11)15/h4-6,12,16H,7-8,15H2,1-3H3
InChIKeyKSWCFMPGUUNLPM-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.27
Rot. Bonds4

About methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate

methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate (PubChem CID 166088650) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate
PubChem CID166088650
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC2COCC2(C)OC)c1
InChIInChI=1S/C14H20N2O4/c1-14(19-3)8-20-7-12(14)16-11-6-9(13(17)18-2)4-5-10(11)15/h4-6,12,16H,7-8,15H2,1-3H3
InChIKeyKSWCFMPGUUNLPM-UHFFFAOYSA-N
XLogP1.27
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate
CID 166089472
methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 130363778
methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate
CID 166087672
(3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid
CID 175243046
methyl 4-amino-3-(piperidin-1-ylamino)benzoate
CID 83023232
methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate
CID 82785054
methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
CID 82795806
4-amino-3-[(2,2-dimethylcyclopropyl)amino]benzamide
CID 63356653
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
ethyl 4-amino-3-(oxan-4-ylamino)benzoate
CID 82784831
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate?
The IUPAC name of methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate (CID 166088650) is methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate is COC(=O)c1ccc(N)c(NC2COCC2(C)OC)c1.
What is the InChIKey of methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate?
The InChIKey is KSWCFMPGUUNLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(19-3)8-20-7-12(14)16-11-6-9(13(17)18-2)4-5-10(11)15/h4-6,12,16H,7-8,15H2,1-3H3.
What are the key properties of methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate?
methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate has a molecular weight of 280.32 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate is sourced from PubChem (CID 166088650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).