(E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide

C9H14FN3O4 — CID 134268043

IUPAC(E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide
SMILESNC1CC(NC(=O)/C(F)=C\NC=O)OC1CO
InChIInChI=1S/C9H14FN3O4/c10-5(2-12-4-15)9(16)13-8-1-6(11)7(3-14)17-8/h2,4,6-8,14H,1,3,11H2,(H,12,15)(H,13,16)/b5-2+
InChIKeyNPNDOEITOKQQML-GORDUTHDSA-N
MW247.23 g/mol
LogP-1.91
Rot. Bonds5

About (E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide

(E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide (PubChem CID 134268043) has the molecular formula C9H14FN3O4 and a molecular weight of 247.23 g/mol. Its IUPAC name is (E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide
PubChem CID134268043
Molecular FormulaC9H14FN3O4
Molecular Weight247.23 g/mol
Exact Mass247.10
IUPAC Name(E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide
SMILESNC1CC(NC(=O)/C(F)=C\NC=O)OC1CO
InChIInChI=1S/C9H14FN3O4/c10-5(2-12-4-15)9(16)13-8-1-6(11)7(3-14)17-8/h2,4,6-8,14H,1,3,11H2,(H,12,15)(H,13,16)/b5-2+
InChIKeyNPNDOEITOKQQML-GORDUTHDSA-N
XLogP-1.91
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[amino-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoylamino]methylidene]formamide
CID 88554016
N-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]formamide
CID 58621937
[(2R,5R)-5-(carbamoylamino)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 174069338
N-[[4-(aminodiazenyl)-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]propanamide
CID 163445981
2-(2-aminocyclohexyl)-N-(oxan-4-yl)acetamide
CID 62783525
N-(3-aminocyclohexyl)-2-cyclopropylacetamide
CID 83619282
N-(3-aminocyclobutyl)pent-4-enamide
CID 62677212
2-[(2R,3S,4R)-6-(carboxymethyl)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]acetic acid
CID 175833212
(Z)-N-formyl-3-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-2-methylprop-2-enamide
CID 178052092
2-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 6453781
2-bromo-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 11174069
N-[(2R,3R,5S,6R)-2-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;hydrate
CID 42626587

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide?
The IUPAC name of (E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide (CID 134268043) is (E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide.
What is the SMILES notation for (E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide?
The canonical SMILES for (E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide is NC1CC(NC(=O)/C(F)=C\NC=O)OC1CO.
What is the InChIKey of (E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide?
The InChIKey is NPNDOEITOKQQML-GORDUTHDSA-N. The full InChI is InChI=1S/C9H14FN3O4/c10-5(2-12-4-15)9(16)13-8-1-6(11)7(3-14)17-8/h2,4,6-8,14H,1,3,11H2,(H,12,15)(H,13,16)/b5-2+.
What are the key properties of (E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide?
(E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide has a molecular weight of 247.23 g/mol, XLogP of -1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide is sourced from PubChem (CID 134268043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).