(5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate

C15H21NO4 — CID 103136966

IUPAC(5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC2CCC(C)O2)cc1N
InChIInChI=1S/C15H21NO4/c1-3-18-14-7-5-11(8-13(14)16)15(17)19-9-12-6-4-10(2)20-12/h5,7-8,10,12H,3-4,6,9,16H2,1-2H3
InChIKeyNGBQKLKUHUDULE-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.39
Rot. Bonds5

About (5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate

(5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate (PubChem CID 103136966) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate.

Molecular Properties

Compound Name(5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate
PubChem CID103136966
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC2CCC(C)O2)cc1N
InChIInChI=1S/C15H21NO4/c1-3-18-14-7-5-11(8-13(14)16)15(17)19-9-12-6-4-10(2)20-12/h5,7-8,10,12H,3-4,6,9,16H2,1-2H3
InChIKeyNGBQKLKUHUDULE-UHFFFAOYSA-N
XLogP2.39
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate
CID 61307033
2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate
CID 79561467
2-(oxolan-2-yl)ethyl 3-amino-4-ethoxybenzoate
CID 65166568
2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
3-ethoxy-4-[(5-methyloxolan-2-yl)methoxy]benzenecarboximidamide
CID 103134728
(3-amino-4-ethoxyphenyl)-cyclopropylmethanone
CID 82152472
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61320899
oxolan-2-ylmethyl 3-ethoxy-4-methoxybenzoate
CID 86913835
(5-methyloxolan-2-yl)methyl 2-amino-6-methylbenzoate
CID 103136986
ethyl 3-amino-4-(2-cyclopropylethoxy)benzoate
CID 114157704
2-methylpentyl 3-amino-4-ethoxybenzoate
CID 55055867
3-amino-N-(2,6-dimethylpiperidin-1-yl)-4-ethoxybenzamide
CID 83003513

Frequently Asked Questions

What is the IUPAC name of (5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate?
The IUPAC name of (5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate (CID 103136966) is (5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate.
What is the SMILES notation for (5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate?
The canonical SMILES for (5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate is CCOc1ccc(C(=O)OCC2CCC(C)O2)cc1N.
What is the InChIKey of (5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate?
The InChIKey is NGBQKLKUHUDULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-18-14-7-5-11(8-13(14)16)15(17)19-9-12-6-4-10(2)20-12/h5,7-8,10,12H,3-4,6,9,16H2,1-2H3.
What are the key properties of (5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate?
(5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate has a molecular weight of 279.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate is sourced from PubChem (CID 103136966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).