tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate

C16H21ClN4O2 — CID 87139798

IUPACtert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
SMILESCN(c1ccc(C#N)c(Cl)n1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)21-8-7-12(10-21)20(4)13-6-5-11(9-18)14(17)19-13/h5-6,12H,7-8,10H2,1-4H3
InChIKeyAWTIDUXCOMOGAM-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate (PubChem CID 87139798) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
PubChem CID87139798
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Nametert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
SMILESCN(c1ccc(C#N)c(Cl)n1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)21-8-7-12(10-21)20(4)13-6-5-11(9-18)14(17)19-13/h5-6,12H,7-8,10H2,1-4H3
InChIKeyAWTIDUXCOMOGAM-UHFFFAOYSA-N
XLogP3.05
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
tert-butyl (3S)-3-[3-chloro-4-cyano-N-(2,2-dimethylpropyl)anilino]pyrrolidine-1-carboxylate
CID 91212272
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100
tert-butyl (3R)-3-[methyl(quinoxalin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71646691
tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate
CID 156504967
tert-butyl 3-[(5-cyano-2-pyridinyl)-methylamino]azetidine-1-carboxylate
CID 169219644
tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 175301075
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)-cyclopropylamino]pyrrolidine-1-carboxylate
CID 66766463
tert-butyl (3R)-3-[methyl-(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 71646612
tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate
CID 59362085

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate (CID 87139798) is tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate is CN(c1ccc(C#N)c(Cl)n1)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate?
The InChIKey is AWTIDUXCOMOGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)21-8-7-12(10-21)20(4)13-6-5-11(9-18)14(17)19-13/h5-6,12H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 336.82 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87139798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).