methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate

C14H20N2O4 — CID 166089472

IUPACmethyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate
SMILESCCO[C@H]1COC[C@H]1Nc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C14H20N2O4/c1-3-20-13-8-19-7-12(13)16-11-6-9(14(17)18-2)4-5-10(11)15/h4-6,12-13,16H,3,7-8,15H2,1-2H3/t12-,13+/m1/s1
InChIKeyMJKPGHMZMDHSEN-OLZOCXBDSA-N
MW280.32 g/mol
LogP1.27
Rot. Bonds5

About methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate

methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate (PubChem CID 166089472) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate
PubChem CID166089472
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate
SMILESCCO[C@H]1COC[C@H]1Nc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C14H20N2O4/c1-3-20-13-8-19-7-12(13)16-11-6-9(14(17)18-2)4-5-10(11)15/h4-6,12-13,16H,3,7-8,15H2,1-2H3/t12-,13+/m1/s1
InChIKeyMJKPGHMZMDHSEN-OLZOCXBDSA-N
XLogP1.27
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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'}

Analyze methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate
CID 166088650
(3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid
CID 175243046
ethyl 4-amino-3-(oxan-4-ylamino)benzoate
CID 82784831
methyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate
CID 177254967
ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate
CID 82796182
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate
CID 82736514
methyl 4-amino-3-(octylamino)benzoate
CID 82796381
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate
CID 166087672
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate?
The IUPAC name of methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate (CID 166089472) is methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate is CCO[C@H]1COC[C@H]1Nc1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate?
The InChIKey is MJKPGHMZMDHSEN-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-20-13-8-19-7-12(13)16-11-6-9(14(17)18-2)4-5-10(11)15/h4-6,12-13,16H,3,7-8,15H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate?
methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate has a molecular weight of 280.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate is sourced from PubChem (CID 166089472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).