3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid

C13H17ClN2O3 — CID 154765659

IUPAC3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(CNc1ccncc1Cl)C1CCOCC1
InChIInChI=1S/C13H17ClN2O3/c14-11-8-15-4-1-12(11)16-7-10(13(17)18)9-2-5-19-6-3-9/h1,4,8-10H,2-3,5-7H2,(H,15,16)(H,17,18)
InChIKeyPPWAFFZNMWHHOH-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.27
Rot. Bonds5

About 3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid

3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid (PubChem CID 154765659) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid
PubChem CID154765659
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(CNc1ccncc1Cl)C1CCOCC1
InChIInChI=1S/C13H17ClN2O3/c14-11-8-15-4-1-12(11)16-7-10(13(17)18)9-2-5-19-6-3-9/h1,4,8-10H,2-3,5-7H2,(H,15,16)(H,17,18)
InChIKeyPPWAFFZNMWHHOH-UHFFFAOYSA-N
XLogP2.27
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid?
The IUPAC name of 3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid (CID 154765659) is 3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid?
The canonical SMILES for 3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid is O=C(O)C(CNc1ccncc1Cl)C1CCOCC1.
What is the InChIKey of 3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid?
The InChIKey is PPWAFFZNMWHHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-11-8-15-4-1-12(11)16-7-10(13(17)18)9-2-5-19-6-3-9/h1,4,8-10H,2-3,5-7H2,(H,15,16)(H,17,18).
What are the key properties of 3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid?
3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-pyridinyl)amino]-2-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 154765659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).