methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate

C10H12FNO2 — CID 171211043

IUPACmethyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
SMILESCOC(=O)c1ccccc1[C@H](N)CF
InChIInChI=1S/C10H12FNO2/c1-14-10(13)8-5-3-2-4-7(8)9(12)6-11/h2-5,9H,6,12H2,1H3/t9-/m1/s1
InChIKeyNIFBBDAFNNMMCV-SECBINFHSA-N
MW197.21 g/mol
LogP1.44
Rot. Bonds3

About methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate

methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate (PubChem CID 171211043) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
PubChem CID171211043
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Namemethyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
SMILESCOC(=O)c1ccccc1[C@H](N)CF
InChIInChI=1S/C10H12FNO2/c1-14-10(13)8-5-3-2-4-7(8)9(12)6-11/h2-5,9H,6,12H2,1H3/t9-/m1/s1
InChIKeyNIFBBDAFNNMMCV-SECBINFHSA-N
XLogP1.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate
CID 171313856
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride
CID 171230700
methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
CID 171230692
methyl 2-[(1S)-1,4-diaminobutyl]benzoate
CID 171230649
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
CID 171211058
methyl 2-(1-aminoprop-2-enyl)benzoate
CID 55273235
methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate
CID 171311860
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate
CID 170876384
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate?
The IUPAC name of methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate (CID 171211043) is methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate.
What is the SMILES notation for methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate?
The canonical SMILES for methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate is COC(=O)c1ccccc1[C@H](N)CF.
What is the InChIKey of methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate?
The InChIKey is NIFBBDAFNNMMCV-SECBINFHSA-N. The full InChI is InChI=1S/C10H12FNO2/c1-14-10(13)8-5-3-2-4-7(8)9(12)6-11/h2-5,9H,6,12H2,1H3/t9-/m1/s1.
What are the key properties of methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate?
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate has a molecular weight of 197.21 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate is sourced from PubChem (CID 171211043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).