1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

C19H26N2O4 — CID 176684654

IUPAC1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(c2cccc(N)c2)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26N2O4/c1-5-24-17(22)15-9-10-21(18(23)25-19(2,3)4)12-16(15)13-7-6-8-14(20)11-13/h6-8,11H,5,9-10,12,20H2,1-4H3
InChIKeyPBWIKXJCLCXHER-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.23
Rot. Bonds3

About 1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (PubChem CID 176684654) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
PubChem CID176684654
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(c2cccc(N)c2)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26N2O4/c1-5-24-17(22)15-9-10-21(18(23)25-19(2,3)4)12-16(15)13-7-6-8-14(20)11-13/h6-8,11H,5,9-10,12,20H2,1-4H3
InChIKeyPBWIKXJCLCXHER-UHFFFAOYSA-N
XLogP3.23
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 67329648
1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 59022540
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
5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 124518597
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
1-O-tert-butyl 5-O-ethyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 10872460
1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 67425036
1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005941
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
CID 166025750

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (CID 176684654) is 1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is CCOC(=O)C1=C(c2cccc(N)c2)CN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The InChIKey is PBWIKXJCLCXHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-5-24-17(22)15-9-10-21(18(23)25-19(2,3)4)12-16(15)13-7-6-8-14(20)11-13/h6-8,11H,5,9-10,12,20H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is sourced from PubChem (CID 176684654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).