3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid

C12H14N2O3 — CID 62230754

IUPAC3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N(Cc1ccncc1)C1CC1
InChIInChI=1S/C12H14N2O3/c15-11(7-12(16)17)14(10-1-2-10)8-9-3-5-13-6-4-9/h3-6,10H,1-2,7-8H2,(H,16,17)
InChIKeyUBESYFVJENZQOE-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.05
Rot. Bonds5

About 3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid

3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid (PubChem CID 62230754) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid
PubChem CID62230754
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N(Cc1ccncc1)C1CC1
InChIInChI=1S/C12H14N2O3/c15-11(7-12(16)17)14(10-1-2-10)8-9-3-5-13-6-4-9/h3-6,10H,1-2,7-8H2,(H,16,17)
InChIKeyUBESYFVJENZQOE-UHFFFAOYSA-N
XLogP1.05
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[cyclopropyl(pyridin-4-ylmethyl)amino]-6-oxohexanoic acid
CID 60953865
2-[2-[cyclopropyl(pyridin-4-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 61327867
N-cyclopropyl-2-(cyclopropylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 54869783
N-cyclopropyl-2-(propan-2-ylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 54869747
1-cyclopropyl-3-methyl-1-(pyridin-4-ylmethyl)urea
CID 71943890
N-cyclopropyl-2-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 47011276
(3R)-3-amino-N-cyclopropyl-N-(pyridin-4-ylmethyl)butanamide
CID 93368626
2-[cyclopropyl(pyridin-4-ylmethyl)amino]acetic acid;dihydrochloride
CID 132891596
N-cyclopropyl-2-imidazol-1-yl-N-(pyridin-4-ylmethyl)acetamide
CID 91777308
2-(1-aminocyclopentyl)-N-cyclopropyl-N-(pyridin-4-ylmethyl)acetamide
CID 64685662
3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid
CID 55049064
N-cyclopropyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
CID 64562460

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid (CID 62230754) is 3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid is O=C(O)CC(=O)N(Cc1ccncc1)C1CC1.
What is the InChIKey of 3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid?
The InChIKey is UBESYFVJENZQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-11(7-12(16)17)14(10-1-2-10)8-9-3-5-13-6-4-9/h3-6,10H,1-2,7-8H2,(H,16,17).
What are the key properties of 3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid?
3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62230754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).