4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C17H22N2O4 — CID 142793713

IUPAC4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)C1=C(NC(C)c2ccccc2)CN(C(=O)O)CC1
InChIInChI=1S/C17H22N2O4/c1-3-23-16(20)14-9-10-19(17(21)22)11-15(14)18-12(2)13-7-5-4-6-8-13/h4-8,12,18H,3,9-11H2,1-2H3,(H,21,22)
InChIKeyPPGSOBJUXMLDAJ-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.54
Rot. Bonds5

About 4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 142793713) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID142793713
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)C1=C(NC(C)c2ccccc2)CN(C(=O)O)CC1
InChIInChI=1S/C17H22N2O4/c1-3-23-16(20)14-9-10-19(17(21)22)11-15(14)18-12(2)13-7-5-4-6-8-13/h4-8,12,18H,3,9-11H2,1-2H3,(H,21,22)
InChIKeyPPGSOBJUXMLDAJ-UHFFFAOYSA-N
XLogP2.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-methyl-4-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6422014
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 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate
CID 142867149
ethyl 2-(1-phenylethylamino)benzoate;hydrochloride
CID 172883208
2-(1-phenylethylamino)cyclopentene-1-carboxylic acid
CID 22601904
(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 170313768
ethyl 4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazine-1-carboxylate
CID 8932163
methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane
CID 158509744
ethyl 5-[[(1S)-1-phenylethyl]amino]-1,3-thiazole-4-carboxylate
CID 129370103
ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737685
ethyl 6-oxo-1-phenyl-4-[[(1S)-1-phenylethyl]amino]pyridazine-3-carboxylate
CID 27646514
ethyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109280917

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 142793713) is 4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid is CCOC(=O)C1=C(NC(C)c2ccccc2)CN(C(=O)O)CC1.
What is the InChIKey of 4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is PPGSOBJUXMLDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-23-16(20)14-9-10-19(17(21)22)11-15(14)18-12(2)13-7-5-4-6-8-13/h4-8,12,18H,3,9-11H2,1-2H3,(H,21,22).
What are the key properties of 4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 142793713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).