1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea

C12H17FN2O5 — CID 121487195

IUPAC1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
SMILESC=C(F)/C(C=O)=C/N(C(=O)NC)[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H17FN2O5/c1-7(13)8(5-16)4-15(12(19)14-2)11-3-9(18)10(6-17)20-11/h4-5,9-11,17-18H,1,3,6H2,2H3,(H,14,19)/b8-4+/t9-,10+,11+/m0/s1
InChIKeyYERYIQUXTVXACS-PMIUOEQKSA-N
MW288.28 g/mol
LogP-0.34
Rot. Bonds5

About 1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea

1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea (PubChem CID 121487195) has the molecular formula C12H17FN2O5 and a molecular weight of 288.28 g/mol. Its IUPAC name is 1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
PubChem CID121487195
Molecular FormulaC12H17FN2O5
Molecular Weight288.28 g/mol
Exact Mass288.11
IUPAC Name1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
SMILESC=C(F)/C(C=O)=C/N(C(=O)NC)[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H17FN2O5/c1-7(13)8(5-16)4-15(12(19)14-2)11-3-9(18)10(6-17)20-11/h4-5,9-11,17-18H,1,3,6H2,2H3,(H,14,19)/b8-4+/t9-,10+,11+/m0/s1
InChIKeyYERYIQUXTVXACS-PMIUOEQKSA-N
XLogP-0.34
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
CID 144900733
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 156640153
1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 121487245
1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 121487206
1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
CID 144900365
(Z)-N-formyl-3-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-2-methylprop-2-enamide
CID 178052092
3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
CID 89143772
N-[(2R,4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[5-(methylamino)-1,2-dihydropyrimidin-6-yl]formamide
CID 174150394
N-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]formamide
CID 58621937
[[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate
CID 121487145
1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 121487271
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea
CID 121487154

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea?
The IUPAC name of 1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea (CID 121487195) is 1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea.
What is the SMILES notation for 1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea?
The canonical SMILES for 1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea is C=C(F)/C(C=O)=C/N(C(=O)NC)[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea?
The InChIKey is YERYIQUXTVXACS-PMIUOEQKSA-N. The full InChI is InChI=1S/C12H17FN2O5/c1-7(13)8(5-16)4-15(12(19)14-2)11-3-9(18)10(6-17)20-11/h4-5,9-11,17-18H,1,3,6H2,2H3,(H,14,19)/b8-4+/t9-,10+,11+/m0/s1.
What are the key properties of 1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea?
1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea has a molecular weight of 288.28 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea is sourced from PubChem (CID 121487195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).