methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate

C10H10ClFO2 — CID 54763159

IUPACmethyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](Cl)Cc1ccc(F)cc1
InChIInChI=1S/C10H10ClFO2/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3/t9-/m0/s1
InChIKeyAFULPVZGYPWXLM-VIFPVBQESA-N
MW216.64 g/mol
LogP2.15
Rot. Bonds3

About methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate

methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate (PubChem CID 54763159) has the molecular formula C10H10ClFO2 and a molecular weight of 216.64 g/mol. Its IUPAC name is methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
PubChem CID54763159
Molecular FormulaC10H10ClFO2
Molecular Weight216.64 g/mol
Exact Mass216.04
IUPAC Namemethyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](Cl)Cc1ccc(F)cc1
InChIInChI=1S/C10H10ClFO2/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3/t9-/m0/s1
InChIKeyAFULPVZGYPWXLM-VIFPVBQESA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.64
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-3-(4-ethylphenyl)propanoate
CID 79021615
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
methyl 2-chloro-3-(4-propylphenyl)propanoate
CID 83194984
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate
CID 97291386
methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate
CID 175668864
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl 2-chloro-3-(6-methoxy-3-pyridinyl)propanoate
CID 14444193
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate
CID 114828492

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate (CID 54763159) is methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate is COC(=O)[C@@H](Cl)Cc1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate?
The InChIKey is AFULPVZGYPWXLM-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10ClFO2/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate?
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate has a molecular weight of 216.64 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 54763159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).