[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate

C17H19NO5 — CID 166246631

IUPAC[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate
SMILESCOc1ccc2nc(C(=O)OC[C@@H]3COC(C)(C)O3)ccc2c1
InChIInChI=1S/C17H19NO5/c1-17(2)22-10-13(23-17)9-21-16(19)15-6-4-11-8-12(20-3)5-7-14(11)18-15/h4-8,13H,9-10H2,1-3H3/t13-/m1/s1
InChIKeySJHIJAQZZDHSAT-CYBMUJFWSA-N
MW317.34 g/mol
LogP2.55
Rot. Bonds4

About [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate (PubChem CID 166246631) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate
PubChem CID166246631
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate
SMILESCOc1ccc2nc(C(=O)OC[C@@H]3COC(C)(C)O3)ccc2c1
InChIInChI=1S/C17H19NO5/c1-17(2)22-10-13(23-17)9-21-16(19)15-6-4-11-8-12(20-3)5-7-14(11)18-15/h4-8,13H,9-10H2,1-3H3/t13-/m1/s1
InChIKeySJHIJAQZZDHSAT-CYBMUJFWSA-N
XLogP2.55
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate?
The IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate (CID 166246631) is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate.
What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate?
The canonical SMILES for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate is COc1ccc2nc(C(=O)OC[C@@H]3COC(C)(C)O3)ccc2c1.
What is the InChIKey of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate?
The InChIKey is SJHIJAQZZDHSAT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19NO5/c1-17(2)22-10-13(23-17)9-21-16(19)15-6-4-11-8-12(20-3)5-7-14(11)18-15/h4-8,13H,9-10H2,1-3H3/t13-/m1/s1.
What are the key properties of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate?
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate is sourced from PubChem (CID 166246631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).