ethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate

C21H25N3O3 — CID 126439885

IUPACethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2cccc(C(=O)N(C)[C@@H]3CCN(C)C3)c2)nc1
InChIInChI=1S/C21H25N3O3/c1-4-27-21(26)17-8-9-19(22-13-17)15-6-5-7-16(12-15)20(25)24(3)18-10-11-23(2)14-18/h5-9,12-13,18H,4,10-11,14H2,1-3H3/t18-/m1/s1
InChIKeyAVLWBOQFLCXXNZ-GOSISDBHSA-N
MW367.45 g/mol
LogP2.70
Rot. Bonds5

About ethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate

ethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate (PubChem CID 126439885) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate
PubChem CID126439885
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Nameethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2cccc(C(=O)N(C)[C@@H]3CCN(C)C3)c2)nc1
InChIInChI=1S/C21H25N3O3/c1-4-27-21(26)17-8-9-19(22-13-17)15-6-5-7-16(12-15)20(25)24(3)18-10-11-23(2)14-18/h5-9,12-13,18H,4,10-11,14H2,1-3H3/t18-/m1/s1
InChIKeyAVLWBOQFLCXXNZ-GOSISDBHSA-N
XLogP2.70
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate (CID 126439885) is ethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(-c2cccc(C(=O)N(C)[C@@H]3CCN(C)C3)c2)nc1.
What is the InChIKey of ethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate?
The InChIKey is AVLWBOQFLCXXNZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-4-27-21(26)17-8-9-19(22-13-17)15-6-5-7-16(12-15)20(25)24(3)18-10-11-23(2)14-18/h5-9,12-13,18H,4,10-11,14H2,1-3H3/t18-/m1/s1.
What are the key properties of ethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate?
ethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 126439885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).