3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid

C11H12ClN3O2 — CID 122059376

IUPAC3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid
SMILESCc1c(Cl)cnc(N(C)CCC(=O)O)c1C#N
InChIInChI=1S/C11H12ClN3O2/c1-7-8(5-13)11(14-6-9(7)12)15(2)4-3-10(16)17/h6H,3-4H2,1-2H3,(H,16,17)
InChIKeyQRVJCTYZUUTWQK-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.83
Rot. Bonds4

About 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid

3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid (PubChem CID 122059376) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid
PubChem CID122059376
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid
SMILESCc1c(Cl)cnc(N(C)CCC(=O)O)c1C#N
InChIInChI=1S/C11H12ClN3O2/c1-7-8(5-13)11(14-6-9(7)12)15(2)4-3-10(16)17/h6H,3-4H2,1-2H3,(H,16,17)
InChIKeyQRVJCTYZUUTWQK-UHFFFAOYSA-N
XLogP1.83
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 164633386
(2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 164637163
Fluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate
CID 142107539
3-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino}propanoic acid
CID 24705380
4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid
CID 43329715
3-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid
CID 55007491
2-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-methylamino]propanoic acid
CID 55096786
3-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid
CID 60828698
3-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]propanoic acid
CID 60828860
3-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoic acid
CID 60987552
3-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanoic acid
CID 61010318
Ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate
CID 62004654

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid (CID 122059376) is 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid is Cc1c(Cl)cnc(N(C)CCC(=O)O)c1C#N.
What is the InChIKey of 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid?
The InChIKey is QRVJCTYZUUTWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-7-8(5-13)11(14-6-9(7)12)15(2)4-3-10(16)17/h6H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid?
3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid has a molecular weight of 253.69 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]propanoic acid is sourced from PubChem (CID 122059376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).