4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid

C14H17N3O3 — CID 66252252

IUPAC4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(c1ccnc(C#N)c1)C1COCC1C(=O)O
InChIInChI=1S/C14H17N3O3/c1-2-5-17(11-3-4-16-10(6-11)7-15)13-9-20-8-12(13)14(18)19/h3-4,6,12-13H,2,5,8-9H2,1H3,(H,18,19)
InChIKeyBHCDNEMNPLOFOB-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.27
Rot. Bonds5

About 4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid

4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid (PubChem CID 66252252) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid
PubChem CID66252252
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(c1ccnc(C#N)c1)C1COCC1C(=O)O
InChIInChI=1S/C14H17N3O3/c1-2-5-17(11-3-4-16-10(6-11)7-15)13-9-20-8-12(13)14(18)19/h3-4,6,12-13H,2,5,8-9H2,1H3,(H,18,19)
InChIKeyBHCDNEMNPLOFOB-UHFFFAOYSA-N
XLogP1.27
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid (CID 66252252) is 4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid is CCCN(c1ccnc(C#N)c1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid?
The InChIKey is BHCDNEMNPLOFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-5-17(11-3-4-16-10(6-11)7-15)13-9-20-8-12(13)14(18)19/h3-4,6,12-13H,2,5,8-9H2,1H3,(H,18,19).
What are the key properties of 4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid?
4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66252252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).