methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate

C10H12FNO2 — CID 7277827

IUPACmethyl (3S)-3-amino-3-(3-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1cccc(F)c1
InChIInChI=1S/C10H12FNO2/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1
InChIKeyNZGXGJORNZGEJV-VIFPVBQESA-N
MW197.21 g/mol
LogP1.39
Rot. Bonds3

About methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate

methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate (PubChem CID 7277827) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(3-fluorophenyl)propanoate
PubChem CID7277827
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Namemethyl (3S)-3-amino-3-(3-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1cccc(F)c1
InChIInChI=1S/C10H12FNO2/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1
InChIKeyNZGXGJORNZGEJV-VIFPVBQESA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride
CID 171158674
ethane;methyl 3-amino-3-(3-methylphenyl)propanoate
CID 143672007
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243091
methyl (3R)-3-amino-3-(3-ethoxyphenyl)propanoate;hydrochloride
CID 171248203
(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate (CID 7277827) is methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate is COC(=O)C[C@H](N)c1cccc(F)c1.
What is the InChIKey of methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate?
The InChIKey is NZGXGJORNZGEJV-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12FNO2/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate?
methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate has a molecular weight of 197.21 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 7277827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).