(1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate

C14H22N2O2 — CID 90672117

IUPAC(1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C)c(C(=O)OC2CCCN(C)C2)c1C
InChIInChI=1S/C14H22N2O2/c1-9-10(2)15-11(3)13(9)14(17)18-12-6-5-7-16(4)8-12/h12,15H,5-8H2,1-4H3
InChIKeyONQUBBRCXKHAGS-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.19
Rot. Bonds2

About (1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate

(1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate (PubChem CID 90672117) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate
PubChem CID90672117
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C)c(C(=O)OC2CCCN(C)C2)c1C
InChIInChI=1S/C14H22N2O2/c1-9-10(2)15-11(3)13(9)14(17)18-12-6-5-7-16(4)8-12/h12,15H,5-8H2,1-4H3
InChIKeyONQUBBRCXKHAGS-UHFFFAOYSA-N
XLogP2.19
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 1537068
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CID 2368801
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CID 2496691
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CID 2997825
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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of (1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate (CID 90672117) is (1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for (1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for (1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C)c(C(=O)OC2CCCN(C)C2)c1C.
What is the InChIKey of (1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ONQUBBRCXKHAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-9-10(2)15-11(3)13(9)14(17)18-12-6-5-7-16(4)8-12/h12,15H,5-8H2,1-4H3.
What are the key properties of (1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate?
(1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 90672117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).