1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea

C10H15F2N3O4 — CID 88558663

IUPAC1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
SMILESC=C(N)/C=C\N(C(N)=O)C1OC(CO)C(O)C1(F)F
InChIInChI=1S/C10H15F2N3O4/c1-5(13)2-3-15(9(14)18)8-10(11,12)7(17)6(4-16)19-8/h2-3,6-8,16-17H,1,4,13H2,(H2,14,18)/b3-2-
InChIKeyMNQLBTVJKVLAJH-IHWYPQMZSA-N
MW279.24 g/mol
LogP-0.93
Rot. Bonds4

About 1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea

1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea (PubChem CID 88558663) has the molecular formula C10H15F2N3O4 and a molecular weight of 279.24 g/mol. Its IUPAC name is 1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea.

Molecular Properties

Compound Name1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
PubChem CID88558663
Molecular FormulaC10H15F2N3O4
Molecular Weight279.24 g/mol
Exact Mass279.10
IUPAC Name1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
SMILESC=C(N)/C=C\N(C(N)=O)C1OC(CO)C(O)C1(F)F
InChIInChI=1S/C10H15F2N3O4/c1-5(13)2-3-15(9(14)18)8-10(11,12)7(17)6(4-16)19-8/h2-3,6-8,16-17H,1,4,13H2,(H2,14,18)/b3-2-
InChIKeyMNQLBTVJKVLAJH-IHWYPQMZSA-N
XLogP-0.93
TPSA122.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea?
The IUPAC name of 1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea (CID 88558663) is 1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea.
What is the SMILES notation for 1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea?
The canonical SMILES for 1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea is C=C(N)/C=C\N(C(N)=O)C1OC(CO)C(O)C1(F)F.
What is the InChIKey of 1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea?
The InChIKey is MNQLBTVJKVLAJH-IHWYPQMZSA-N. The full InChI is InChI=1S/C10H15F2N3O4/c1-5(13)2-3-15(9(14)18)8-10(11,12)7(17)6(4-16)19-8/h2-3,6-8,16-17H,1,4,13H2,(H2,14,18)/b3-2-.
What are the key properties of 1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea?
1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea has a molecular weight of 279.24 g/mol, XLogP of -0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-3-aminobuta-1,3-dienyl]-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea is sourced from PubChem (CID 88558663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).