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

C14H19N3O2 — CID 58554111

IUPACtert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate
SMILESCc1cc(C#N)cnc1NCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H19N3O2/c1-10-7-11(8-15)9-17-13(10)16-6-5-12(18)19-14(2,3)4/h7,9H,5-6H2,1-4H3,(H,16,17)
InChIKeyBXVDLAXRACOEIX-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.41
Rot. Bonds4

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

tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate (PubChem CID 58554111) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate
PubChem CID58554111
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Nametert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate
SMILESCc1cc(C#N)cnc1NCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H19N3O2/c1-10-7-11(8-15)9-17-13(10)16-6-5-12(18)19-14(2,3)4/h7,9H,5-6H2,1-4H3,(H,16,17)
InChIKeyBXVDLAXRACOEIX-UHFFFAOYSA-N
XLogP2.41
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate
CID 58554118
tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate
CID 58554110
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
tert-butyl 3-(pyrimidin-2-ylamino)propanoate
CID 141113338
tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate
CID 58554231
methyl 3-[(4-cyano-6-methyl-2-pyridinyl)amino]propanoate
CID 114765934
tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-3-carbonyl)amino]propanoate
CID 171804902
tert-butyl N-[3-(2-chloro-5-cyano-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170832083
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246
tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate
CID 22939540
tert-butyl N-[3-[(5-amino-3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517940
tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate
CID 116659181

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate (CID 58554111) is tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate is Cc1cc(C#N)cnc1NCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is BXVDLAXRACOEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-7-11(8-15)9-17-13(10)16-6-5-12(18)19-14(2,3)4/h7,9H,5-6H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate?
tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 261.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 58554111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).