3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

C15H18N2O3 — CID 77135159

IUPAC3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C1CC1)N(C)C(=O)c1ccncc1C=CC(=O)O
InChIInChI=1S/C15H18N2O3/c1-10(11-3-4-11)17(2)15(20)13-7-8-16-9-12(13)5-6-14(18)19/h5-11H,3-4H2,1-2H3,(H,18,19)
InChIKeyUNKSUNAQXBQJMF-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.05
Rot. Bonds5

About 3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 77135159) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID77135159
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C1CC1)N(C)C(=O)c1ccncc1C=CC(=O)O
InChIInChI=1S/C15H18N2O3/c1-10(11-3-4-11)17(2)15(20)13-7-8-16-9-12(13)5-6-14(18)19/h5-11H,3-4H2,1-2H3,(H,18,19)
InChIKeyUNKSUNAQXBQJMF-UHFFFAOYSA-N
XLogP2.05
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 77135159) is 3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is CC(C1CC1)N(C)C(=O)c1ccncc1C=CC(=O)O.
What is the InChIKey of 3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is UNKSUNAQXBQJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(11-3-4-11)17(2)15(20)13-7-8-16-9-12(13)5-6-14(18)19/h5-11H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77135159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).