methyl 2-(pyridin-3-ylcarbamoyl)butanoate

C11H14N2O3 — CID 115187840

IUPACmethyl 2-(pyridin-3-ylcarbamoyl)butanoate
SMILESCCC(C(=O)Nc1cccnc1)C(=O)OC
InChIInChI=1S/C11H14N2O3/c1-3-9(11(15)16-2)10(14)13-8-5-4-6-12-7-8/h4-7,9H,3H2,1-2H3,(H,13,14)
InChIKeyMHTSPGOIOFQNLS-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.22
Rot. Bonds4

About methyl 2-(pyridin-3-ylcarbamoyl)butanoate

methyl 2-(pyridin-3-ylcarbamoyl)butanoate (PubChem CID 115187840) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 2-(pyridin-3-ylcarbamoyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(pyridin-3-ylcarbamoyl)butanoate
PubChem CID115187840
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Namemethyl 2-(pyridin-3-ylcarbamoyl)butanoate
SMILESCCC(C(=O)Nc1cccnc1)C(=O)OC
InChIInChI=1S/C11H14N2O3/c1-3-9(11(15)16-2)10(14)13-8-5-4-6-12-7-8/h4-7,9H,3H2,1-2H3,(H,13,14)
InChIKeyMHTSPGOIOFQNLS-UHFFFAOYSA-N
XLogP1.22
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-N-pyridin-3-ylacetamide
CID 103600571
(2S)-2-methoxy-2-phenyl-N-pyridin-3-ylacetamide
CID 51604927
(2R)-2-(4-fluorophenoxy)-N-pyridin-3-ylbutanamide
CID 99131304
2-(2-methylphenoxy)-N-pyridin-3-ylbutanamide
CID 46771486
3-methyl-N-pyridin-3-ylpentanamide
CID 142960765
(2R)-2-naphthalen-2-yloxy-N-pyridin-3-ylbutanamide
CID 92679830
methyl (Z)-3-(pyridin-3-ylamino)pent-2-enoate
CID 19890803
3-methyl-N-pyridin-3-ylpentanamide;molecular hydrogen
CID 166133137
2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide
CID 54522774
2-(pyridin-3-ylamino)butanoic acid
CID 90735092
methyl 2-pyridin-4-yl-2-(pyridin-3-ylamino)acetate
CID 11230271
1-(1-methoxypropan-2-yl)-3-pyridin-3-ylurea
CID 51264614

Frequently Asked Questions

What is the IUPAC name of methyl 2-(pyridin-3-ylcarbamoyl)butanoate?
The IUPAC name of methyl 2-(pyridin-3-ylcarbamoyl)butanoate (CID 115187840) is methyl 2-(pyridin-3-ylcarbamoyl)butanoate.
What is the SMILES notation for methyl 2-(pyridin-3-ylcarbamoyl)butanoate?
The canonical SMILES for methyl 2-(pyridin-3-ylcarbamoyl)butanoate is CCC(C(=O)Nc1cccnc1)C(=O)OC.
What is the InChIKey of methyl 2-(pyridin-3-ylcarbamoyl)butanoate?
The InChIKey is MHTSPGOIOFQNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-3-9(11(15)16-2)10(14)13-8-5-4-6-12-7-8/h4-7,9H,3H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-(pyridin-3-ylcarbamoyl)butanoate?
methyl 2-(pyridin-3-ylcarbamoyl)butanoate has a molecular weight of 222.24 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pyridin-3-ylcarbamoyl)butanoate is sourced from PubChem (CID 115187840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).