N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide

C7H13NO4 — CID 10397303

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide
SMILESC=C[13C](=O)NC(CO)(CO)CO
InChIInChI=1S/C7H13NO4/c1-2-6(12)8-7(3-9,4-10)5-11/h2,9-11H,1,3-5H2,(H,8,12)/i6+1
InChIKeyMVBJSQCJPSRKSW-PTQBSOBMSA-N
MW176.18 g/mol
LogP-2.00
Rot. Bonds5

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide (PubChem CID 10397303) has the molecular formula C7H13NO4 and a molecular weight of 176.18 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide
PubChem CID10397303
Molecular FormulaC7H13NO4
Molecular Weight176.18 g/mol
Exact Mass176.09
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide
SMILESC=C[13C](=O)NC(CO)(CO)CO
InChIInChI=1S/C7H13NO4/c1-2-6(12)8-7(3-9,4-10)5-11/h2,9-11H,1,3-5H2,(H,8,12)/i6+1
InChIKeyMVBJSQCJPSRKSW-PTQBSOBMSA-N
XLogP-2.00
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 5-2.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide (CID 10397303) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide is C=C[13C](=O)NC(CO)(CO)CO.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide?
The InChIKey is MVBJSQCJPSRKSW-PTQBSOBMSA-N. The full InChI is InChI=1S/C7H13NO4/c1-2-6(12)8-7(3-9,4-10)5-11/h2,9-11H,1,3-5H2,(H,8,12)/i6+1.
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide has a molecular weight of 176.18 g/mol, XLogP of -2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide is sourced from PubChem (CID 10397303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).