(4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate

C32H36N4O6 — CID 159182411

IUPAC(4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1noc2c1[C@@H](C)CN(Cc1ccccc1)C2.C[C@H]1CN(Cc2ccccc2)Cc2onc(C(=O)O)c21
InChIInChI=1S/C17H20N2O3.C15H16N2O3/c1-3-21-17(20)16-15-12(2)9-19(11-14(15)22-18-16)10-13-7-5-4-6-8-13;1-10-7-17(8-11-5-3-2-4-6-11)9-12-13(10)14(15(18)19)16-20-12/h4-8,12H,3,9-11H2,1-2H3;2-6,10H,7-9H2,1H3,(H,18,19)/t12-;10-/m00/s1
InChIKeyKNBKCOMVJLWVJA-PYHFHJASSA-N
MW572.66 g/mol
LogP5.46
Rot. Bonds7

About (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate

(4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 159182411) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

Compound Name(4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate
PubChem CID159182411
Molecular FormulaC32H36N4O6
Molecular Weight572.66 g/mol
Exact Mass572.26
IUPAC Name(4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1noc2c1[C@@H](C)CN(Cc1ccccc1)C2.C[C@H]1CN(Cc2ccccc2)Cc2onc(C(=O)O)c21
InChIInChI=1S/C17H20N2O3.C15H16N2O3/c1-3-21-17(20)16-15-12(2)9-19(11-14(15)22-18-16)10-13-7-5-4-6-8-13;1-10-7-17(8-11-5-3-2-4-6-11)9-12-13(10)14(15(18)19)16-20-12/h4-8,12H,3,9-11H2,1-2H3;2-6,10H,7-9H2,1H3,(H,18,19)/t12-;10-/m00/s1
InChIKeyKNBKCOMVJLWVJA-PYHFHJASSA-N
XLogP5.46
TPSA122.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340131
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
CID 68644058
ethyl 1-benzyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26137849
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 142648033
ethyl 6-benzyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2-carboxylate
CID 102228953
ethyl 1-benzyl-4-(4-ethylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691472
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate
CID 14553408

Frequently Asked Questions

What is the IUPAC name of (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate?
The IUPAC name of (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate (CID 159182411) is (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate.
What is the SMILES notation for (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate?
The canonical SMILES for (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate is CCOC(=O)c1noc2c1[C@@H](C)CN(Cc1ccccc1)C2.C[C@H]1CN(Cc2ccccc2)Cc2onc(C(=O)O)c21.
What is the InChIKey of (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate?
The InChIKey is KNBKCOMVJLWVJA-PYHFHJASSA-N. The full InChI is InChI=1S/C17H20N2O3.C15H16N2O3/c1-3-21-17(20)16-15-12(2)9-19(11-14(15)22-18-16)10-13-7-5-4-6-8-13;1-10-7-17(8-11-5-3-2-4-6-11)9-12-13(10)14(15(18)19)16-20-12/h4-8,12H,3,9-11H2,1-2H3;2-6,10H,7-9H2,1H3,(H,18,19)/t12-;10-/m00/s1.
What are the key properties of (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate?
(4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 572.66 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid;ethyl (4R)-6-benzyl-4-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 159182411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).