ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate

C19H21F2NO2 — CID 140935887

IUPACethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cccc(C(F)(F)c2ccccc2C)c1
InChIInChI=1S/C19H21F2NO2/c1-3-24-18(23)12-17(22)14-8-6-9-15(11-14)19(20,21)16-10-5-4-7-13(16)2/h4-11,17H,3,12,22H2,1-2H3/t17-/m0/s1
InChIKeySMTCJAMFHRTVHJ-KRWDZBQOSA-N
MW333.38 g/mol
LogP4.09
Rot. Bonds6

About ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate

ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate (PubChem CID 140935887) has the molecular formula C19H21F2NO2 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate
PubChem CID140935887
Molecular FormulaC19H21F2NO2
Molecular Weight333.38 g/mol
Exact Mass333.15
IUPAC Nameethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cccc(C(F)(F)c2ccccc2C)c1
InChIInChI=1S/C19H21F2NO2/c1-3-24-18(23)12-17(22)14-8-6-9-15(11-14)19(20,21)16-10-5-4-7-13(16)2/h4-11,17H,3,12,22H2,1-2H3/t17-/m0/s1
InChIKeySMTCJAMFHRTVHJ-KRWDZBQOSA-N
XLogP4.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate
CID 140935923
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
CID 64612931
ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 175004873
chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate
CID 142920722

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate (CID 140935887) is ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate is CCOC(=O)C[C@H](N)c1cccc(C(F)(F)c2ccccc2C)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate?
The InChIKey is SMTCJAMFHRTVHJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21F2NO2/c1-3-24-18(23)12-17(22)14-8-6-9-15(11-14)19(20,21)16-10-5-4-7-13(16)2/h4-11,17H,3,12,22H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate?
ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate has a molecular weight of 333.38 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate is sourced from PubChem (CID 140935887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).