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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Related Compounds

N-[1-hydroxy-3-trimethylsilyloxy-2-(trimethylsilyloxymethyl)propan-2-yl]prop-2-enamide
CID 175636430
N-(1,3-dihydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 19357497
N-[1,3-dimethoxy-2-(methoxymethyl)propan-2-yl]prop-2-enamide
CID 86215980
N-[3-(aminomethyl)pentan-3-yl]prop-2-enamide
CID 63887567
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea
CID 87348247
N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide
CID 102533122
N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 87509338
N-tert-butylprop-2-enamide;sulfane
CID 158648389
N-(4-methoxy-2,4-dimethylpentan-2-yl)prop-2-enamide
CID 166835322
bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium
CID 174815200
N-(2-hydroxybutan-2-yl)prop-2-enamide
CID 118588252
N-(2-methyl-3-oxopentan-2-yl)prop-2-enamide
CID 21274347

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).