1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C20H27NO6 — CID 58005941

IUPAC1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOCOc1cccc(C2=C(C(=O)OC)CN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H27NO6/c1-20(2,3)27-19(23)21-10-9-16(17(12-21)18(22)25-5)14-7-6-8-15(11-14)26-13-24-4/h6-8,11H,9-10,12-13H2,1-5H3
InChIKeyBCAJFBRCDFYMSG-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.24
Rot. Bonds5

About 1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 58005941) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID58005941
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOCOc1cccc(C2=C(C(=O)OC)CN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H27NO6/c1-20(2,3)27-19(23)21-10-9-16(17(12-21)18(22)25-5)14-7-6-8-15(11-14)26-13-24-4/h6-8,11H,9-10,12-13H2,1-5H3
InChIKeyBCAJFBRCDFYMSG-UHFFFAOYSA-N
XLogP3.24
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005628
1-O-tert-butyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005572
1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 67329648
1-O-tert-butyl 5-O-methyl 4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 46855924
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177547
1-O-tert-butyl 5-O-methyl 4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005730
1-O-tert-butyl 5-O-[2-(4-methoxyphenyl)ethyl] 4-phenyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 71575334
4-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 150784912
1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58977285
1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 68506146
tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate
CID 59686353

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 58005941) is 1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COCOc1cccc(C2=C(C(=O)OC)CN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is BCAJFBRCDFYMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6/c1-20(2,3)27-19(23)21-10-9-16(17(12-21)18(22)25-5)14-7-6-8-15(11-14)26-13-24-4/h6-8,11H,9-10,12-13H2,1-5H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 58005941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).