(3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide

C12H16N4O4 — CID 144899862

IUPAC(3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide
SMILESCC(O)(O)C1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(N)=O
InChIInChI=1S/C12H16N4O4/c1-12(19,20)9-7(10(17)16(9)11(14)18)4-6-2-3-15-8(13)5-6/h2-3,5,7,9,19-20H,4H2,1H3,(H2,13,15)(H2,14,18)/t7-,9?/m1/s1
InChIKeyWSDNFPLVGJIQND-YOXFSPIKSA-N
MW280.28 g/mol
LogP-1.19
Rot. Bonds3

About (3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide

(3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide (PubChem CID 144899862) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide
PubChem CID144899862
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide
SMILESCC(O)(O)C1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(N)=O
InChIInChI=1S/C12H16N4O4/c1-12(19,20)9-7(10(17)16(9)11(14)18)4-6-2-3-15-8(13)5-6/h2-3,5,7,9,19-20H,4H2,1H3,(H2,13,15)(H2,14,18)/t7-,9?/m1/s1
InChIKeyWSDNFPLVGJIQND-YOXFSPIKSA-N
XLogP-1.19
TPSA142.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide?
The IUPAC name of (3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide (CID 144899862) is (3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide is CC(O)(O)C1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(N)=O.
What is the InChIKey of (3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide?
The InChIKey is WSDNFPLVGJIQND-YOXFSPIKSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-12(19,20)9-7(10(17)16(9)11(14)18)4-6-2-3-15-8(13)5-6/h2-3,5,7,9,19-20H,4H2,1H3,(H2,13,15)(H2,14,18)/t7-,9?/m1/s1.
What are the key properties of (3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide?
(3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide has a molecular weight of 280.28 g/mol, XLogP of -1.19, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(1,1-dihydroxyethyl)-4-oxoazetidine-1-carboxamide is sourced from PubChem (CID 144899862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).