methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate

C11H10FNO3 — CID 7016788

IUPACmethyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate
SMILESCOC(=O)C[C@@H](N=C=O)c1ccc(F)cc1
InChIInChI=1S/C11H10FNO3/c1-16-11(15)6-10(13-7-14)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3/t10-/m1/s1
InChIKeyZDNWWOLPYZMHEB-SNVBAGLBSA-N
MW223.20 g/mol
LogP1.77
Rot. Bonds4

About methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate

methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate (PubChem CID 7016788) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate
PubChem CID7016788
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Namemethyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate
SMILESCOC(=O)C[C@@H](N=C=O)c1ccc(F)cc1
InChIInChI=1S/C11H10FNO3/c1-16-11(15)6-10(13-7-14)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3/t10-/m1/s1
InChIKeyZDNWWOLPYZMHEB-SNVBAGLBSA-N
XLogP1.77
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R)-2-(4-fluorophenyl)butanedioate
CID 94675067
1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene
CID 82044857
methyl (3R)-3-(4-fluorophenyl)-5-hydroxypentanoate
CID 11379134
1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene
CID 82044468
1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene
CID 82044775
methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate
CID 53235616
methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate
CID 166446318
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
methyl 2-(4-fluorophenyl)-3-sulfanylpropanoate
CID 117245362
methyl 2-(4-fluorophenyl)-3-methoxypropanoate
CID 117245338

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate?
The IUPAC name of methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate (CID 7016788) is methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate.
What is the SMILES notation for methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate?
The canonical SMILES for methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate is COC(=O)C[C@@H](N=C=O)c1ccc(F)cc1.
What is the InChIKey of methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate?
The InChIKey is ZDNWWOLPYZMHEB-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-16-11(15)6-10(13-7-14)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3/t10-/m1/s1.
What are the key properties of methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate?
methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate has a molecular weight of 223.20 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate is sourced from PubChem (CID 7016788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).