tert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate

C15H23N3O2 — CID 172594213

IUPACtert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](c2cncc(N)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2/c1-10-5-6-13(11-7-12(16)9-17-8-11)18(10)14(19)20-15(2,3)4/h7-10,13H,5-6,16H2,1-4H3/t10-,13-/m0/s1
InChIKeyVJVLYYXDKKKZFJ-GWCFXTLKSA-N
MW277.37 g/mol
LogP3.12
Rot. Bonds1

About tert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate (PubChem CID 172594213) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate
PubChem CID172594213
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nametert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](c2cncc(N)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2/c1-10-5-6-13(11-7-12(16)9-17-8-11)18(10)14(19)20-15(2,3)4/h7-10,13H,5-6,16H2,1-4H3/t10-,13-/m0/s1
InChIKeyVJVLYYXDKKKZFJ-GWCFXTLKSA-N
XLogP3.12
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 126580999
tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538
tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 74409491
tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 75991858
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 66981846
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
tert-butyl (2R,6R)-4-(4-aminophenyl)-2,6-dimethylpiperidine-1-carboxylate
CID 129384832
tert-butyl 4-(2-amino-1,3-thiazol-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 170553810
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
CID 58499000
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate (CID 172594213) is tert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate is C[C@H]1CC[C@@H](c2cncc(N)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is VJVLYYXDKKKZFJ-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-10-5-6-13(11-7-12(16)9-17-8-11)18(10)14(19)20-15(2,3)4/h7-10,13H,5-6,16H2,1-4H3/t10-,13-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 277.37 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-(5-amino-3-pyridinyl)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 172594213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).