propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate

C14H17N3O2 — CID 141166083

IUPACpropan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
SMILESCc1nc(N2CCC2)c(C#N)cc1C(=O)OC(C)C
InChIInChI=1S/C14H17N3O2/c1-9(2)19-14(18)12-7-11(8-15)13(16-10(12)3)17-5-4-6-17/h7,9H,4-6H2,1-3H3
InChIKeyQRTKICJEXPLJBE-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.04
Rot. Bonds3

About propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate

propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 141166083) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID141166083
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namepropan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
SMILESCc1nc(N2CCC2)c(C#N)cc1C(=O)OC(C)C
InChIInChI=1S/C14H17N3O2/c1-9(2)19-14(18)12-7-11(8-15)13(16-10(12)3)17-5-4-6-17/h7,9H,4-6H2,1-3H3
InChIKeyQRTKICJEXPLJBE-UHFFFAOYSA-N
XLogP2.04
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 69223012
propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 11684488
propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 69226457
1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68918085
1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid
CID 69187772
1-(3-cyano-6-methyl-5-propan-2-yloxycarbonyl-2-pyridinyl)piperidine-4-carboxylic acid;propan-2-yl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 69299841
ethyl 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 68913702
2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid
CID 68913144
propan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
CID 69167998
2-amino-5-cyano-6-piperidin-1-ylpyridine-3-carboxylic acid
CID 14687183
methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate
CID 146038679
methyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate
CID 138386664

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate (CID 141166083) is propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate is Cc1nc(N2CCC2)c(C#N)cc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is QRTKICJEXPLJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9(2)19-14(18)12-7-11(8-15)13(16-10(12)3)17-5-4-6-17/h7,9H,4-6H2,1-3H3.
What are the key properties of propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate?
propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 141166083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).