1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

C17H21NO4 — CID 22116092

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2)=C(C(=O)O)C1
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(21)18-10-9-13(14(11-18)15(19)20)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,19,20)
InChIKeyDVHUSCHKHCBZKT-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.17
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 22116092) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID22116092
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2)=C(C(=O)O)C1
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(21)18-10-9-13(14(11-18)15(19)20)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,19,20)
InChIKeyDVHUSCHKHCBZKT-UHFFFAOYSA-N
XLogP3.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[2-(4-methoxyphenyl)ethyl] 4-phenyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 71575334
1-O-tert-butyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005572
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 11345968
1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 67329648
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005941
1-O-tert-butyl 5-O-methyl 4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 46855924
tert-butyl 5-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177320
tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177560

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 22116092) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC(c2ccccc2)=C(C(=O)O)C1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is DVHUSCHKHCBZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(2,3)22-16(21)18-10-9-13(14(11-18)15(19)20)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,19,20).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 22116092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).