tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate

C17H24N4O2 — CID 97167453

IUPACtert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ncccc1C#N
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-10-6-8-14(21)12-20(4)15-13(11-18)7-5-9-19-15/h5,7,9,14H,6,8,10,12H2,1-4H3/t14-/m0/s1
InChIKeyKFYLGGBISPUEQS-AWEZNQCLSA-N
MW316.40 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97167453) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID97167453
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Nametert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ncccc1C#N
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-10-6-8-14(21)12-20(4)15-13(11-18)7-5-9-19-15/h5,7,9,14H,6,8,10,12H2,1-4H3/t14-/m0/s1
InChIKeyKFYLGGBISPUEQS-AWEZNQCLSA-N
XLogP2.79
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97172699
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CID 97173574
tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate
CID 59362085
tert-butyl (2R)-2-[[1H-imidazo[4,5-b]pyridin-2-yl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167488
tert-butyl 2-[[(3-aminoquinoxalin-2-yl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647704
tert-butyl 2-[[methyl(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647694
tert-butyl 2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848237
tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate
CID 97167203
tert-butyl 2-[[methyl(pyridin-2-ylmethyl)amino]methyl]piperidine-1-carboxylate
CID 71647564
tert-butyl (2R)-2-[(2-carbamoyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66961823
tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 71631428
tert-butyl (2R)-2-[[(5-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167136

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate (CID 97167453) is tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate is CN(C[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ncccc1C#N.
What is the InChIKey of tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is KFYLGGBISPUEQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-10-6-8-14(21)12-20(4)15-13(11-18)7-5-9-19-15/h5,7,9,14H,6,8,10,12H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97167453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).