methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate

C16H22ClNO3 — CID 79907432

IUPACmethyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC1CC(C)(C)OC1(C)C
InChIInChI=1S/C16H22ClNO3/c1-15(2)9-13(16(3,4)21-15)18-12-7-6-10(17)8-11(12)14(19)20-5/h6-8,13,18H,9H2,1-5H3
InChIKeyZQSUDSWYEDFLFJ-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.88
Rot. Bonds3

About methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate

methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate (PubChem CID 79907432) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate
PubChem CID79907432
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Namemethyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC1CC(C)(C)OC1(C)C
InChIInChI=1S/C16H22ClNO3/c1-15(2)9-13(16(3,4)21-15)18-12-7-6-10(17)8-11(12)14(19)20-5/h6-8,13,18H,9H2,1-5H3
InChIKeyZQSUDSWYEDFLFJ-UHFFFAOYSA-N
XLogP3.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-methyl-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate
CID 79907438
methyl 2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate
CID 79916587
N-(4-chloro-2-iodophenyl)-2,2,5,5-tetramethyloxolan-3-amine
CID 107632414
methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate
CID 64733383
N-(2-methoxy-4-methylphenyl)-2,2,5,5-tetramethyloxolan-3-amine
CID 79928376
methyl 2-(2-bicyclo[2.2.1]heptanylamino)-5-chlorobenzoate
CID 63428139
N-(4-chloro-2-methoxy-5-methylphenyl)-2,2,5,5-tetramethyloxolan-3-amine
CID 79918442
(5-chloro-2-methylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone
CID 115813985
N-[2-fluoro-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]phenyl]acetamide
CID 79911734
methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene
CID 71212919
methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 53433864

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate?
The IUPAC name of methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate (CID 79907432) is methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate is COC(=O)c1cc(Cl)ccc1NC1CC(C)(C)OC1(C)C.
What is the InChIKey of methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate?
The InChIKey is ZQSUDSWYEDFLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-15(2)9-13(16(3,4)21-15)18-12-7-6-10(17)8-11(12)14(19)20-5/h6-8,13,18H,9H2,1-5H3.
What are the key properties of methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate?
methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate has a molecular weight of 311.81 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate is sourced from PubChem (CID 79907432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).