ethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate

C13H17N5O2 — CID 2155061

IUPACethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C13H17N5O2/c1-2-20-13(19)9-3-5-18(6-4-9)12-10-11(15-7-14-10)16-8-17-12/h7-9H,2-6H2,1H3,(H,14,15,16,17)
InChIKeyXFEZZQUTXFCCRQ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.13
Rot. Bonds3

About ethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate

ethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate (PubChem CID 2155061) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate
PubChem CID2155061
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Nameethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C13H17N5O2/c1-2-20-13(19)9-3-5-18(6-4-9)12-10-11(15-7-14-10)16-8-17-12/h7-9H,2-6H2,1H3,(H,14,15,16,17)
InChIKeyXFEZZQUTXFCCRQ-UHFFFAOYSA-N
XLogP1.13
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate (CID 2155061) is ethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of ethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate?
The InChIKey is XFEZZQUTXFCCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-2-20-13(19)9-3-5-18(6-4-9)12-10-11(15-7-14-10)16-8-17-12/h7-9H,2-6H2,1H3,(H,14,15,16,17).
What are the key properties of ethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate?
ethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(7H-purin-6-yl)piperidine-4-carboxylate is sourced from PubChem (CID 2155061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).