N-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide

C7H13NO4 — CID 87232453

IUPACN-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(O)(CO)C(C)O
InChIInChI=1S/C7H13NO4/c1-3-6(11)8-7(12,4-9)5(2)10/h3,5,9-10,12H,1,4H2,2H3,(H,8,11)
InChIKeyQEWAAHDUEXUECN-UHFFFAOYSA-N
MW175.18 g/mol
LogP-1.65
Rot. Bonds4

About N-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide

N-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide (PubChem CID 87232453) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is N-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide
PubChem CID87232453
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC NameN-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(O)(CO)C(C)O
InChIInChI=1S/C7H13NO4/c1-3-6(11)8-7(12,4-9)5(2)10/h3,5,9-10,12H,1,4H2,2H3,(H,8,11)
InChIKeyQEWAAHDUEXUECN-UHFFFAOYSA-N
XLogP-1.65
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide?
The IUPAC name of N-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide (CID 87232453) is N-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide.
What is the SMILES notation for N-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide?
The canonical SMILES for N-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide is C=CC(=O)NC(O)(CO)C(C)O.
What is the InChIKey of N-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide?
The InChIKey is QEWAAHDUEXUECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-3-6(11)8-7(12,4-9)5(2)10/h3,5,9-10,12H,1,4H2,2H3,(H,8,11).
What are the key properties of N-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide?
N-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide has a molecular weight of 175.18 g/mol, XLogP of -1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3-trihydroxybutan-2-yl)prop-2-enamide is sourced from PubChem (CID 87232453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).