N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-ynamide

C8H13NO4 — CID 107989765

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-ynamide
SMILESCC#CC(=O)NC(CO)(CO)CO
InChIInChI=1S/C8H13NO4/c1-2-3-7(13)9-8(4-10,5-11)6-12/h10-12H,4-6H2,1H3,(H,9,13)
InChIKeyTYTDOYXYRXUIHC-UHFFFAOYSA-N
MW187.19 g/mol
LogP-2.16
Rot. Bonds4

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-ynamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-ynamide (PubChem CID 107989765) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-ynamide
PubChem CID107989765
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-ynamide
SMILESCC#CC(=O)NC(CO)(CO)CO
InChIInChI=1S/C8H13NO4/c1-2-3-7(13)9-8(4-10,5-11)6-12/h10-12H,4-6H2,1H3,(H,9,13)
InChIKeyTYTDOYXYRXUIHC-UHFFFAOYSA-N
XLogP-2.16
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-2.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butylbut-2-ynamide
CID 106741322
N-(2,2-difluoro-3-hydroxypropyl)but-2-ynamide
CID 106168461
acetamide;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide
CID 159639150
N-(3,3-dimethyl-2-oxobutyl)but-2-ynamide
CID 130709523
N-[(2S)-4-hydroxybutan-2-yl]but-2-ynamide
CID 130660257
2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylpropanamide
CID 82110016
1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea
CID 71398266
N-(1-hydroxy-3-methylbutan-2-yl)but-2-ynamide
CID 107989772
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107847570
(2R,3R)-N,N'-bis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3-dihydroxybutanediamide
CID 54556382
N-(2-cyano-2-methylpropyl)but-2-ynamide
CID 130621104
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide
CID 5050206

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-ynamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-ynamide (CID 107989765) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-ynamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-ynamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-ynamide is CC#CC(=O)NC(CO)(CO)CO.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-ynamide?
The InChIKey is TYTDOYXYRXUIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-2-3-7(13)9-8(4-10,5-11)6-12/h10-12H,4-6H2,1H3,(H,9,13).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-ynamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-ynamide has a molecular weight of 187.19 g/mol, XLogP of -2.16, 4 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]but-2-ynamide is sourced from PubChem (CID 107989765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).