tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

C22H32N2O4 — CID 91408802

IUPACtert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.CC(=O)N(C(=O)C1=CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1C
InChIInChI=1S/C20H26N2O4.C2H6/c1-14-9-6-7-11-17(14)22(15(2)23)18(24)16-10-8-12-21(13-16)19(25)26-20(3,4)5;1-2/h6-7,9-11H,8,12-13H2,1-5H3;1-2H3
InChIKeyCQLDEVUSKZNFFP-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.47
Rot. Bonds2

About tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (PubChem CID 91408802) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
PubChem CID91408802
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nametert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.CC(=O)N(C(=O)C1=CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1C
InChIInChI=1S/C20H26N2O4.C2H6/c1-14-9-6-7-11-17(14)22(15(2)23)18(24)16-10-8-12-21(13-16)19(25)26-20(3,4)5;1-2/h6-7,9-11H,8,12-13H2,1-5H3;1-2H3
InChIKeyCQLDEVUSKZNFFP-UHFFFAOYSA-N
XLogP4.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142671507
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830
tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134900539
tert-butyl 5-amino-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146855386
tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176943031
tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162618656
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid
CID 117206033
tert-butyl 5-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141313728
tert-butyl 5-(3-methoxy-3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176942575
tert-butyl (4R)-4-(2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566700
tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176943101
tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (CID 91408802) is tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is CC.CC(=O)N(C(=O)C1=CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1C.
What is the InChIKey of tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The InChIKey is CQLDEVUSKZNFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4.C2H6/c1-14-9-6-7-11-17(14)22(15(2)23)18(24)16-10-8-12-21(13-16)19(25)26-20(3,4)5;1-2/h6-7,9-11H,8,12-13H2,1-5H3;1-2H3.
What are the key properties of tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane has a molecular weight of 388.51 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is sourced from PubChem (CID 91408802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).