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

C15H20N2O3 — CID 10564407

IUPACtert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1cccnc1
InChIInChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)12-7-5-9-17(12)13(18)11-6-4-8-16-10-11/h4,6,8,10,12H,5,7,9H2,1-3H3/t12-/m0/s1
InChIKeyDGDHKKWMOSORSS-LBPRGKRZSA-N
MW276.34 g/mol
LogP2.03
Rot. Bonds2

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

tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 10564407) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
PubChem CID10564407
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nametert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1cccnc1
InChIInChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)12-7-5-9-17(12)13(18)11-6-4-8-16-10-11/h4,6,8,10,12H,5,7,9H2,1-3H3/t12-/m0/s1
InChIKeyDGDHKKWMOSORSS-LBPRGKRZSA-N
XLogP2.03
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 80999359
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
tert-butyl (2R)-1-(5-fluoropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 103774541
tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535883
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890
methyl 1-(2-oxo-2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 101432816
tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 81004208
tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 80998275
(4-methylpiperidin-1-yl)-[1-(pyridine-3-carbonyl)piperidin-2-yl]methanone
CID 119032862
tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95973091

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate (CID 10564407) is tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1cccnc1.
What is the InChIKey of tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is DGDHKKWMOSORSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)12-7-5-9-17(12)13(18)11-6-4-8-16-10-11/h4,6,8,10,12H,5,7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 2.03, 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-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10564407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).