methyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate

C13H13N3O3 — CID 134845489

IUPACmethyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cccnc1C#N
InChIInChI=1S/C13H13N3O3/c1-19-13(18)11-5-3-7-16(11)12(17)9-4-2-6-15-10(9)8-14/h2,4,6,11H,3,5,7H2,1H3/t11-/m0/s1
InChIKeyATMITROPZJAJHC-NSHDSACASA-N
MW259.26 g/mol
LogP0.73
Rot. Bonds2

About methyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 134845489) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate
PubChem CID134845489
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Namemethyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cccnc1C#N
InChIInChI=1S/C13H13N3O3/c1-19-13(18)11-5-3-7-16(11)12(17)9-4-2-6-15-10(9)8-14/h2,4,6,11H,3,5,7H2,1H3/t11-/m0/s1
InChIKeyATMITROPZJAJHC-NSHDSACASA-N
XLogP0.73
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxylate
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methyl 1-(2-methoxypyridine-3-carbonyl)piperidine-2-carboxylate
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methyl 1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280081
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036
methyl 1-(quinoline-6-carbonyl)pyrrolidine-2-carboxylate
CID 62298741
methyl 1-[2-(methylamino)benzoyl]piperidine-2-carboxylate
CID 61377854
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 43410027
methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate
CID 63107678
methyl 1-(3-cyanopyrazin-2-yl)piperidine-2-carboxylate
CID 115534569
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
ethyl 1-(2-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 21255125
methyl 1-(1,3-thiazole-2-carbonyl)pyrrolidine-2-carboxylate
CID 110486174

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate (CID 134845489) is methyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1cccnc1C#N.
What is the InChIKey of methyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is ATMITROPZJAJHC-NSHDSACASA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-13(18)11-5-3-7-16(11)12(17)9-4-2-6-15-10(9)8-14/h2,4,6,11H,3,5,7H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 134845489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).