ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate

C23H32N2O4 — CID 92995295

IUPACethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](c3cccc(C)c3)CN(C(C)=O)C2)C1
InChIInChI=1S/C23H32N2O4/c1-4-29-23(28)19-9-6-10-24(13-19)22(27)21-12-20(14-25(15-21)17(3)26)18-8-5-7-16(2)11-18/h5,7-8,11,19-21H,4,6,9-10,12-15H2,1-3H3/t19-,20+,21-/m1/s1
InChIKeySHEFZTGHGOPUAR-QHAWAJNXSA-N
MW400.52 g/mol
LogP2.75
Rot. Bonds4

About ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 92995295) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID92995295
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Nameethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](c3cccc(C)c3)CN(C(C)=O)C2)C1
InChIInChI=1S/C23H32N2O4/c1-4-29-23(28)19-9-6-10-24(13-19)22(27)21-12-20(14-25(15-21)17(3)26)18-8-5-7-16(2)11-18/h5,7-8,11,19-21H,4,6,9-10,12-15H2,1-3H3/t19-,20+,21-/m1/s1
InChIKeySHEFZTGHGOPUAR-QHAWAJNXSA-N
XLogP2.75
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 46065240
ethyl 1-[1-[(3-methoxyphenyl)carbamoyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate
CID 42865473
1-[3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone
CID 46065202
ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 92995438
ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 93001860
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 46041682
cyclopentyl-[3-(3-methylphenyl)-5-(morpholine-4-carbonyl)piperidin-1-yl]methanone
CID 42865360
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
cyclopropyl-[4-[(3R)-3-(3-methylphenyl)piperidine-1-carbonyl]piperidin-1-yl]methanone
CID 97138893
ethyl 1-[1-(thiophene-2-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
CID 90510988
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate (CID 92995295) is ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](c3cccc(C)c3)CN(C(C)=O)C2)C1.
What is the InChIKey of ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is SHEFZTGHGOPUAR-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-4-29-23(28)19-9-6-10-24(13-19)22(27)21-12-20(14-25(15-21)17(3)26)18-8-5-7-16(2)11-18/h5,7-8,11,19-21H,4,6,9-10,12-15H2,1-3H3/t19-,20+,21-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 92995295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).