ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate

C22H30N2O4 — CID 92592909

IUPACethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(C[C@@H]2CC(c3ccc(C)cc3)=NO2)CCN(CC(C)=O)CC1
InChIInChI=1S/C22H30N2O4/c1-4-27-21(26)22(9-11-24(12-10-22)15-17(3)25)14-19-13-20(23-28-19)18-7-5-16(2)6-8-18/h5-8,19H,4,9-15H2,1-3H3/t19-/m0/s1
InChIKeyAKMPTXMMOSSEJC-IBGZPJMESA-N
MW386.49 g/mol
LogP3.11
Rot. Bonds7

About ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate

ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate (PubChem CID 92592909) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate
PubChem CID92592909
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nameethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(C[C@@H]2CC(c3ccc(C)cc3)=NO2)CCN(CC(C)=O)CC1
InChIInChI=1S/C22H30N2O4/c1-4-27-21(26)22(9-11-24(12-10-22)15-17(3)25)14-19-13-20(23-28-19)18-7-5-16(2)6-8-18/h5-8,19H,4,9-15H2,1-3H3/t19-/m0/s1
InChIKeyAKMPTXMMOSSEJC-IBGZPJMESA-N
XLogP3.11
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate
CID 92586947
1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 95849522
ethyl 1-benzoyl-4-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylate
CID 92592902
ethyl 1-(cyclopropylmethyl)-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylate
CID 92592916
ethyl 1-benzoyl-3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 110215377
ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
CID 110215383
ethyl (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate
CID 92592866
(3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
CID 92585067
ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate
CID 110215380
ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 46954703
1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate
CID 23641173
[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 95348459

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate (CID 92592909) is ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate is CCOC(=O)C1(C[C@@H]2CC(c3ccc(C)cc3)=NO2)CCN(CC(C)=O)CC1.
What is the InChIKey of ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate?
The InChIKey is AKMPTXMMOSSEJC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N2O4/c1-4-27-21(26)22(9-11-24(12-10-22)15-17(3)25)14-19-13-20(23-28-19)18-7-5-16(2)6-8-18/h5-8,19H,4,9-15H2,1-3H3/t19-/m0/s1.
What are the key properties of ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate?
ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate is sourced from PubChem (CID 92592909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).