4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid

C14H17N3O3 — CID 79216431

IUPAC4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1ccc(CNC(=O)NC2C=CC(C(=O)O)C2)cn1
InChIInChI=1S/C14H17N3O3/c1-9-2-3-10(7-15-9)8-16-14(20)17-12-5-4-11(6-12)13(18)19/h2-5,7,11-12H,6,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyGQHMDSHAQUNWMJ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.22
Rot. Bonds4

About 4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid

4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216431) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79216431
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1ccc(CNC(=O)NC2C=CC(C(=O)O)C2)cn1
InChIInChI=1S/C14H17N3O3/c1-9-2-3-10(7-15-9)8-16-14(20)17-12-5-4-11(6-12)13(18)19/h2-5,7,11-12H,6,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyGQHMDSHAQUNWMJ-UHFFFAOYSA-N
XLogP1.22
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79216431) is 4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid is Cc1ccc(CNC(=O)NC2C=CC(C(=O)O)C2)cn1.
What is the InChIKey of 4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is GQHMDSHAQUNWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-2-3-10(7-15-9)8-16-14(20)17-12-5-4-11(6-12)13(18)19/h2-5,7,11-12H,6,8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).