N-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide

C7H13NO4 — CID 65313829

IUPACN-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NC(CO)CO
InChIInChI=1S/C7H13NO4/c1-5(11)2-7(12)8-6(3-9)4-10/h6,9-10H,2-4H2,1H3,(H,8,12)
InChIKeyWLFZMJOBTLKJAX-UHFFFAOYSA-N
MW175.18 g/mol
LogP-1.57
Rot. Bonds5

About N-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide

N-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide (PubChem CID 65313829) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide
PubChem CID65313829
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NC(CO)CO
InChIInChI=1S/C7H13NO4/c1-5(11)2-7(12)8-6(3-9)4-10/h6,9-10H,2-4H2,1H3,(H,8,12)
InChIKeyWLFZMJOBTLKJAX-UHFFFAOYSA-N
XLogP-1.57
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide (CID 65313829) is N-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide is CC(=O)CC(=O)NC(CO)CO.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide?
The InChIKey is WLFZMJOBTLKJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-5(11)2-7(12)8-6(3-9)4-10/h6,9-10H,2-4H2,1H3,(H,8,12).
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide?
N-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide has a molecular weight of 175.18 g/mol, XLogP of -1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-3-oxobutanamide is sourced from PubChem (CID 65313829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).