4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide

C7H13NO4 — CID 23219379

IUPAC4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide
SMILESC=C(CCO)C(=O)N(CO)CO
InChIInChI=1S/C7H13NO4/c1-6(2-3-9)7(12)8(4-10)5-11/h9-11H,1-5H2
InChIKeyIPZCSDNIGUYPJH-UHFFFAOYSA-N
MW175.18 g/mol
LogP-1.35
Rot. Bonds5

About 4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide

4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide (PubChem CID 23219379) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide.

Molecular Properties

Compound Name4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide
PubChem CID23219379
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide
SMILESC=C(CCO)C(=O)N(CO)CO
InChIInChI=1S/C7H13NO4/c1-6(2-3-9)7(12)8(4-10)5-11/h9-11H,1-5H2
InChIKeyIPZCSDNIGUYPJH-UHFFFAOYSA-N
XLogP-1.35
TPSA81.00 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 ≤ 5-1.35
H-Bond Donors ≤ 53
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 4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide?
The IUPAC name of 4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide (CID 23219379) is 4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide.
What is the SMILES notation for 4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide?
The canonical SMILES for 4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide is C=C(CCO)C(=O)N(CO)CO.
What is the InChIKey of 4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide?
The InChIKey is IPZCSDNIGUYPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-6(2-3-9)7(12)8(4-10)5-11/h9-11H,1-5H2.
What are the key properties of 4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide?
4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide has a molecular weight of 175.18 g/mol, XLogP of -1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N,N-bis(hydroxymethyl)-2-methylidenebutanamide is sourced from PubChem (CID 23219379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).