methyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate

C14H18N2O3 — CID 83126121

IUPACmethyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc(C(C)=O)nc2)CC1C
InChIInChI=1S/C14H18N2O3/c1-9-7-16(8-12(9)14(18)19-3)11-4-5-13(10(2)17)15-6-11/h4-6,9,12H,7-8H2,1-3H3
InChIKeyXPEYVOJILXUGSD-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.53
Rot. Bonds3

About methyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate

methyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 83126121) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate
PubChem CID83126121
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc(C(C)=O)nc2)CC1C
InChIInChI=1S/C14H18N2O3/c1-9-7-16(8-12(9)14(18)19-3)11-4-5-13(10(2)17)15-6-11/h4-6,9,12H,7-8H2,1-3H3
InChIKeyXPEYVOJILXUGSD-UHFFFAOYSA-N
XLogP1.53
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate (CID 83126121) is methyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(c2ccc(C(C)=O)nc2)CC1C.
What is the InChIKey of methyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is XPEYVOJILXUGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-7-16(8-12(9)14(18)19-3)11-4-5-13(10(2)17)15-6-11/h4-6,9,12H,7-8H2,1-3H3.
What are the key properties of methyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate?
methyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 83126121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).