tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate

C16H22N2O3 — CID 80999359

IUPACtert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H22N2O3/c1-11-7-8-12(10-17-11)14(19)18-9-5-6-13(18)15(20)21-16(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3/t13-/m0/s1
InChIKeyIWBYULFIAAKJMF-ZDUSSCGKSA-N
MW290.36 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 80999359) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
PubChem CID80999359
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H22N2O3/c1-11-7-8-12(10-17-11)14(19)18-9-5-6-13(18)15(20)21-16(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3/t13-/m0/s1
InChIKeyIWBYULFIAAKJMF-ZDUSSCGKSA-N
XLogP2.34
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 10564407
tert-butyl (2S)-1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999348
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2R)-1-(5-fluoropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 103774541
(6-methyl-3-pyridinyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 10058742
tert-butyl (2R)-1-(5-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998555
tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535883
tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 81004290
tert-butyl (2R)-1-(1,5-dimethylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 81000153
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 62468426

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate (CID 80999359) is tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate is Cc1ccc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is IWBYULFIAAKJMF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-7-8-12(10-17-11)14(19)18-9-5-6-13(18)15(20)21-16(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 80999359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).