methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate

C22H23NO2 — CID 100969336

IUPACmethyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2c3ccccc3cc3ccccc23)CC1
InChIInChI=1S/C22H23NO2/c1-25-22(24)16-10-12-23(13-11-16)15-21-19-8-4-2-6-17(19)14-18-7-3-5-9-20(18)21/h2-9,14,16H,10-13,15H2,1H3
InChIKeyIVWRQQPCNMSPLR-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.38
Rot. Bonds3

About methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate

methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate (PubChem CID 100969336) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate
PubChem CID100969336
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Namemethyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2c3ccccc3cc3ccccc23)CC1
InChIInChI=1S/C22H23NO2/c1-25-22(24)16-10-12-23(13-11-16)15-21-19-8-4-2-6-17(19)14-18-7-3-5-9-20(18)21/h2-9,14,16H,10-13,15H2,1H3
InChIKeyIVWRQQPCNMSPLR-UHFFFAOYSA-N
XLogP4.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(2,6-dimethylphenyl)methyl]piperidine-4-carboxylate
CID 78997161
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
methyl 1-(2-naphthalen-2-yloxyethyl)piperidine-4-carboxylate
CID 10380866
methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate
CID 166534524
methyl 4-[(1-benzylpiperidin-4-yl)amino]cyclohexane-1-carboxylate
CID 119138505
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 113345340
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 106268339
methyl 1-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate
CID 8754555
methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate
CID 135735068
propan-2-yl 1-benzylpiperidine-4-carboxylate
CID 83983156
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475

Frequently Asked Questions

What is the IUPAC name of methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate (CID 100969336) is methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate is COC(=O)C1CCN(Cc2c3ccccc3cc3ccccc23)CC1.
What is the InChIKey of methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate?
The InChIKey is IVWRQQPCNMSPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-25-22(24)16-10-12-23(13-11-16)15-21-19-8-4-2-6-17(19)14-18-7-3-5-9-20(18)21/h2-9,14,16H,10-13,15H2,1H3.
What are the key properties of methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate?
methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 100969336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).