ethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate

C23H32N2O3 — CID 90391808

IUPACethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(C)cc2)C3)CC1
InChIInChI=1S/C23H32N2O3/c1-3-28-22(26)18-10-12-24(13-11-18)23(27)25-20-8-9-21(25)15-19(14-20)17-6-4-16(2)5-7-17/h4-7,18-21H,3,8-15H2,1-2H3/t19?,20-,21+
InChIKeyPSDRAZBWROCPSS-SEJPIABJSA-N
MW384.52 g/mol
LogP4.10
Rot. Bonds3

About ethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate

ethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate (PubChem CID 90391808) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is ethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate
PubChem CID90391808
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Nameethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(C)cc2)C3)CC1
InChIInChI=1S/C23H32N2O3/c1-3-28-22(26)18-10-12-24(13-11-18)23(27)25-20-8-9-21(25)15-19(14-20)17-6-4-16(2)5-7-17/h4-7,18-21H,3,8-15H2,1-2H3/t19?,20-,21+
InChIKeyPSDRAZBWROCPSS-SEJPIABJSA-N
XLogP4.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide
CID 90391813
[3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone
CID 66996802
ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 4269338
ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
ethyl 1-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridine-3-carbonyl]piperidine-4-carboxylate
CID 84556691
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate
CID 8785410
ethyl 1-[[3-(4-chlorophenyl)cyclobutyl]sulfamoyl]piperidine-4-carboxylate
CID 166223415
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
ethyl 1-[1-(aminomethyl)cyclopropanecarbonyl]piperidine-4-carboxylate
CID 113312720
ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3470686
4-O-ethyl 1-O-phenyl piperidine-1,4-dicarboxylate
CID 3851418

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate (CID 90391808) is ethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(C)cc2)C3)CC1.
What is the InChIKey of ethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate?
The InChIKey is PSDRAZBWROCPSS-SEJPIABJSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-3-28-22(26)18-10-12-24(13-11-18)23(27)25-20-8-9-21(25)15-19(14-20)17-6-4-16(2)5-7-17/h4-7,18-21H,3,8-15H2,1-2H3/t19?,20-,21+.
What are the key properties of ethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate?
ethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 90391808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).