3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate

C18H24N2O2 — CID 78863541

IUPAC3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCCC(C)C)c(C)n1Cc1ccccn1
InChIInChI=1S/C18H24N2O2/c1-13(2)8-10-22-18(21)17-11-14(3)20(15(17)4)12-16-7-5-6-9-19-16/h5-7,9,11,13H,8,10,12H2,1-4H3
InChIKeyCDAZIUNLRIXCOK-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.75
Rot. Bonds6

About 3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate

3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate (PubChem CID 78863541) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate
PubChem CID78863541
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCCC(C)C)c(C)n1Cc1ccccn1
InChIInChI=1S/C18H24N2O2/c1-13(2)8-10-22-18(21)17-11-14(3)20(15(17)4)12-16-7-5-6-9-19-16/h5-7,9,11,13H,8,10,12H2,1-4H3
InChIKeyCDAZIUNLRIXCOK-UHFFFAOYSA-N
XLogP3.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of 3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate (CID 78863541) is 3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for 3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for 3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate is Cc1cc(C(=O)OCCC(C)C)c(C)n1Cc1ccccn1.
What is the InChIKey of 3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is CDAZIUNLRIXCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-13(2)8-10-22-18(21)17-11-14(3)20(15(17)4)12-16-7-5-6-9-19-16/h5-7,9,11,13H,8,10,12H2,1-4H3.
What are the key properties of 3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate?
3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 78863541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).