(2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate

C16H23NO4 — CID 114623778

IUPAC(2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate
SMILESCOc1c(N)cccc1C(=O)OC1CC(C)(C)OC1(C)C
InChIInChI=1S/C16H23NO4/c1-15(2)9-12(16(3,4)21-15)20-14(18)10-7-6-8-11(17)13(10)19-5/h6-8,12H,9,17H2,1-5H3
InChIKeyNMVJOSIQJBVEMJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.78
Rot. Bonds3

About (2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate

(2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate (PubChem CID 114623778) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate.

Molecular Properties

Compound Name(2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate
PubChem CID114623778
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate
SMILESCOc1c(N)cccc1C(=O)OC1CC(C)(C)OC1(C)C
InChIInChI=1S/C16H23NO4/c1-15(2)9-12(16(3,4)21-15)20-14(18)10-7-6-8-11(17)13(10)19-5/h6-8,12H,9,17H2,1-5H3
InChIKeyNMVJOSIQJBVEMJ-UHFFFAOYSA-N
XLogP2.78
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.78
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

3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid
CID 107077281
(2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate
CID 114623752
3-amino-2-methoxybenzoic acid
CID 19849158
3-chloro-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid
CID 114621446
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
(3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107211013
2-methylsulfonylethyl 3-amino-2-methoxybenzoate
CID 113386647
benzyl 3-amino-2-methoxybenzoate;hydrochloride
CID 67245943
3-methylsulfanylpropyl 3-amino-2-methoxybenzoate
CID 113474101
2-[2-(2,2,5,5-tetramethyloxolan-3-yl)oxyethyl]aniline
CID 102902556
methyl 2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate
CID 79916587
5-methoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid
CID 114621017

Frequently Asked Questions

What is the IUPAC name of (2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate?
The IUPAC name of (2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate (CID 114623778) is (2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate.
What is the SMILES notation for (2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate?
The canonical SMILES for (2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate is COc1c(N)cccc1C(=O)OC1CC(C)(C)OC1(C)C.
What is the InChIKey of (2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate?
The InChIKey is NMVJOSIQJBVEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-15(2)9-12(16(3,4)21-15)20-14(18)10-7-6-8-11(17)13(10)19-5/h6-8,12H,9,17H2,1-5H3.
What are the key properties of (2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate?
(2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate has a molecular weight of 293.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate is sourced from PubChem (CID 114623778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).