anthracen-1-ylmethyl piperidine-1-carboxylate

C21H21NO2 — CID 160775391

IUPACanthracen-1-ylmethyl piperidine-1-carboxylate
SMILESO=C(OCc1cccc2cc3ccccc3cc12)N1CCCCC1
InChIInChI=1S/C21H21NO2/c23-21(22-11-4-1-5-12-22)24-15-19-10-6-9-18-13-16-7-2-3-8-17(16)14-20(18)19/h2-3,6-10,13-14H,1,4-5,11-12,15H2
InChIKeyLDUBKKXURDDHKG-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.12
Rot. Bonds2

About anthracen-1-ylmethyl piperidine-1-carboxylate

anthracen-1-ylmethyl piperidine-1-carboxylate (PubChem CID 160775391) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is anthracen-1-ylmethyl piperidine-1-carboxylate.

Molecular Properties

Compound Nameanthracen-1-ylmethyl piperidine-1-carboxylate
PubChem CID160775391
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Nameanthracen-1-ylmethyl piperidine-1-carboxylate
SMILESO=C(OCc1cccc2cc3ccccc3cc12)N1CCCCC1
InChIInChI=1S/C21H21NO2/c23-21(22-11-4-1-5-12-22)24-15-19-10-6-9-18-13-16-7-2-3-8-17(16)14-20(18)19/h2-3,6-10,13-14H,1,4-5,11-12,15H2
InChIKeyLDUBKKXURDDHKG-UHFFFAOYSA-N
XLogP5.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of anthracen-1-ylmethyl piperidine-1-carboxylate?
The IUPAC name of anthracen-1-ylmethyl piperidine-1-carboxylate (CID 160775391) is anthracen-1-ylmethyl piperidine-1-carboxylate.
What is the SMILES notation for anthracen-1-ylmethyl piperidine-1-carboxylate?
The canonical SMILES for anthracen-1-ylmethyl piperidine-1-carboxylate is O=C(OCc1cccc2cc3ccccc3cc12)N1CCCCC1.
What is the InChIKey of anthracen-1-ylmethyl piperidine-1-carboxylate?
The InChIKey is LDUBKKXURDDHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c23-21(22-11-4-1-5-12-22)24-15-19-10-6-9-18-13-16-7-2-3-8-17(16)14-20(18)19/h2-3,6-10,13-14H,1,4-5,11-12,15H2.
What are the key properties of anthracen-1-ylmethyl piperidine-1-carboxylate?
anthracen-1-ylmethyl piperidine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-1-ylmethyl piperidine-1-carboxylate is sourced from PubChem (CID 160775391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).