(1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate

C16H21N3O4 — CID 86801458

IUPAC(1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate
SMILESCC(=O)c1cc(C(=O)OCC2CCCN2C(N)=O)c(C)nc1C
InChIInChI=1S/C16H21N3O4/c1-9-13(11(3)20)7-14(10(2)18-9)15(21)23-8-12-5-4-6-19(12)16(17)22/h7,12H,4-6,8H2,1-3H3,(H2,17,22)
InChIKeyHFFBARZDSCIEEL-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.60
Rot. Bonds4

About (1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate

(1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate (PubChem CID 86801458) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name(1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate
PubChem CID86801458
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate
SMILESCC(=O)c1cc(C(=O)OCC2CCCN2C(N)=O)c(C)nc1C
InChIInChI=1S/C16H21N3O4/c1-9-13(11(3)20)7-14(10(2)18-9)15(21)23-8-12-5-4-6-19(12)16(17)22/h7,12H,4-6,8H2,1-3H3,(H2,17,22)
InChIKeyHFFBARZDSCIEEL-UHFFFAOYSA-N
XLogP1.60
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-carbamoylpyrrolidin-2-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 99812799
(1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate
CID 71987943
[(2R)-1-carbamoylpyrrolidin-2-yl]methyl 5-ethylfuran-2-carboxylate
CID 96502541
(1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate
CID 71908080
[(2S)-1-carbamoylpyrrolidin-2-yl]methyl 6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate
CID 99564790
[(2R)-1-carbamoylpyrrolidin-2-yl]methyl 6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate
CID 99564791
(2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 123722121
(2R)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 45084222
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2,6-dimethylquinolin-3-yl)methanone
CID 124699298
ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
CID 72911921
(3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104671185
[(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate
CID 100612242

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate?
The IUPAC name of (1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate (CID 86801458) is (1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for (1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for (1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate is CC(=O)c1cc(C(=O)OCC2CCCN2C(N)=O)c(C)nc1C.
What is the InChIKey of (1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate?
The InChIKey is HFFBARZDSCIEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-9-13(11(3)20)7-14(10(2)18-9)15(21)23-8-12-5-4-6-19(12)16(17)22/h7,12H,4-6,8H2,1-3H3,(H2,17,22).
What are the key properties of (1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate?
(1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 86801458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).