tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate

C15H21N3O2 — CID 58554118

IUPACtert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate
SMILESCc1cc(C#N)cnc1NCCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O2/c1-11-8-12(9-16)10-18-14(11)17-7-5-6-13(19)20-15(2,3)4/h8,10H,5-7H2,1-4H3,(H,17,18)
InChIKeyNIWKNCODKAAAKI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.80
Rot. Bonds5

About tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate

tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate (PubChem CID 58554118) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate
PubChem CID58554118
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Nametert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate
SMILESCc1cc(C#N)cnc1NCCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O2/c1-11-8-12(9-16)10-18-14(11)17-7-5-6-13(19)20-15(2,3)4/h8,10H,5-7H2,1-4H3,(H,17,18)
InChIKeyNIWKNCODKAAAKI-UHFFFAOYSA-N
XLogP2.80
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate
CID 58554111
tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate
CID 58554110
ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate
CID 72722985
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
tert-butyl N-[3-[(5-amino-3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517940
tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane
CID 170714957
ethyl 4-(3-cyano-5-fluoroanilino)butanoate
CID 102816596
tert-butyl N-[3-(2-chloro-5-cyano-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170832083
tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate
CID 10760938
ditert-butyl pentanedioate
CID 3016405
4-[(4-cyano-6-methyl-2-pyridinyl)amino]butanamide
CID 114765908
tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate
CID 153188837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate?
The IUPAC name of tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate (CID 58554118) is tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate.
What is the SMILES notation for tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate?
The canonical SMILES for tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate is Cc1cc(C#N)cnc1NCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate?
The InChIKey is NIWKNCODKAAAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11-8-12(9-16)10-18-14(11)17-7-5-6-13(19)20-15(2,3)4/h8,10H,5-7H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate?
tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate has a molecular weight of 275.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate is sourced from PubChem (CID 58554118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).