2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid

C12H18N2O3 — CID 86341308

IUPAC2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CNC1NCC1CCOCC1
InChIInChI=1S/C12H18N2O3/c15-12(16)10-2-1-5-13-11(10)14-8-9-3-6-17-7-4-9/h1-2,5,9,11,13-14H,3-4,6-8H2,(H,15,16)
InChIKeySFQRZAVDJKFXOK-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.46
Rot. Bonds4

About 2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid

2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid (PubChem CID 86341308) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid
PubChem CID86341308
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CNC1NCC1CCOCC1
InChIInChI=1S/C12H18N2O3/c15-12(16)10-2-1-5-13-11(10)14-8-9-3-6-17-7-4-9/h1-2,5,9,11,13-14H,3-4,6-8H2,(H,15,16)
InChIKeySFQRZAVDJKFXOK-UHFFFAOYSA-N
XLogP0.46
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid (CID 86341308) is 2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid is O=C(O)C1=CC=CNC1NCC1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid?
The InChIKey is SFQRZAVDJKFXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c15-12(16)10-2-1-5-13-11(10)14-8-9-3-6-17-7-4-9/h1-2,5,9,11,13-14H,3-4,6-8H2,(H,15,16).
What are the key properties of 2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid?
2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethylamino)-1,2-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 86341308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).