ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate

C20H27ClN2O4 — CID 87056251

IUPACethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)NC(C(=O)c2ccc(Cl)cc2)C(C)C)CC1
InChIInChI=1S/C20H27ClN2O4/c1-4-27-19(25)15-9-11-23(12-10-15)20(26)22-17(13(2)3)18(24)14-5-7-16(21)8-6-14/h5-8,13,15,17H,4,9-12H2,1-3H3,(H,22,26)
InChIKeyAGLYKZYSYYPBPE-UHFFFAOYSA-N
MW394.90 g/mol
LogP3.53
Rot. Bonds6

About ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate

ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate (PubChem CID 87056251) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate
PubChem CID87056251
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Nameethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)NC(C(=O)c2ccc(Cl)cc2)C(C)C)CC1
InChIInChI=1S/C20H27ClN2O4/c1-4-27-19(25)15-9-11-23(12-10-15)20(26)22-17(13(2)3)18(24)14-5-7-16(21)8-6-14/h5-8,13,15,17H,4,9-12H2,1-3H3,(H,22,26)
InChIKeyAGLYKZYSYYPBPE-UHFFFAOYSA-N
XLogP3.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 78780462
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 85498372
ethyl 1-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxylate
CID 60561773
ethyl 1-[1-(4-hydroxyphenyl)propan-2-ylcarbamoyl]piperidine-4-carboxylate
CID 60577832
ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-4-carboxylate
CID 108880493
ethyl 1-(benzhydrylcarbamoyl)piperidine-4-carboxylate
CID 108867399
ethyl 1-[(5-chloro-2-methylphenyl)carbamoyl]piperidine-4-carboxylate
CID 3754378
1-O-(4-chlorophenyl) 4-O-ethyl piperidine-1,4-dicarboxylate
CID 127548047
ethyl 1-[[(2R)-4-phenylbutan-2-yl]carbamoyl]piperidine-4-carboxylate
CID 27534219
ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78780374
ethyl 1-[[(4-fluorophenyl)-(oxolan-2-yl)methyl]carbamoyl]piperidine-4-carboxylate
CID 60547795
ethyl 1-[[cyclopentyl(phenyl)methyl]carbamoyl]piperidine-4-carboxylate
CID 60551232

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate (CID 87056251) is ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)NC(C(=O)c2ccc(Cl)cc2)C(C)C)CC1.
What is the InChIKey of ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate?
The InChIKey is AGLYKZYSYYPBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-4-27-19(25)15-9-11-23(12-10-15)20(26)22-17(13(2)3)18(24)14-5-7-16(21)8-6-14/h5-8,13,15,17H,4,9-12H2,1-3H3,(H,22,26).
What are the key properties of ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate?
ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate has a molecular weight of 394.90 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 87056251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).