methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate

C11H10FNO2 — CID 97291386

IUPACmethyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate
SMILES[C-]#[N+][C@@H](Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C11H10FNO2/c1-13-10(11(14)15-2)7-8-3-5-9(12)6-4-8/h3-6,10H,7H2,2H3/t10-/m0/s1
InChIKeyFSMZZRNWEMYWLY-JTQLQIEISA-N
MW207.20 g/mol
LogP1.83
Rot. Bonds3

About methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate

methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate (PubChem CID 97291386) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate
PubChem CID97291386
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Namemethyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate
SMILES[C-]#[N+][C@@H](Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C11H10FNO2/c1-13-10(11(14)15-2)7-8-3-5-9(12)6-4-8/h3-6,10H,7H2,2H3/t10-/m0/s1
InChIKeyFSMZZRNWEMYWLY-JTQLQIEISA-N
XLogP1.83
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate
CID 97291393
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate
CID 175668864
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate
CID 114828492
methyl 2-[(4-fluorophenyl)methyl]hexanoate
CID 175504475
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl 4-(4-fluorophenyl)-2-hydroxybutanoate
CID 67031210
methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate
CID 123478698
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate?
The IUPAC name of methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate (CID 97291386) is methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate.
What is the SMILES notation for methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate?
The canonical SMILES for methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate is [C-]#[N+][C@@H](Cc1ccc(F)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate?
The InChIKey is FSMZZRNWEMYWLY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H10FNO2/c1-13-10(11(14)15-2)7-8-3-5-9(12)6-4-8/h3-6,10H,7H2,2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate?
methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate has a molecular weight of 207.20 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate is sourced from PubChem (CID 97291386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).