methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate

C25H25F2NO2 — CID 102255580

IUPACmethyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](NC(c1ccccc1F)c1ccccc1F)c1ccccc1
InChIInChI=1S/C25H25F2NO2/c1-25(2,24(29)30-3)23(17-11-5-4-6-12-17)28-22(18-13-7-9-15-20(18)26)19-14-8-10-16-21(19)27/h4-16,22-23,28H,1-3H3/t23-/m0/s1
InChIKeyZJWFBPOROGZWDQ-QHCPKHFHSA-N
MW409.48 g/mol
LogP5.58
Rot. Bonds7

About methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate

methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate (PubChem CID 102255580) has the molecular formula C25H25F2NO2 and a molecular weight of 409.48 g/mol. Its IUPAC name is methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate
PubChem CID102255580
Molecular FormulaC25H25F2NO2
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Namemethyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](NC(c1ccccc1F)c1ccccc1F)c1ccccc1
InChIInChI=1S/C25H25F2NO2/c1-25(2,24(29)30-3)23(17-11-5-4-6-12-17)28-22(18-13-7-9-15-20(18)26)19-14-8-10-16-21(19)27/h4-16,22-23,28H,1-3H3/t23-/m0/s1
InChIKeyZJWFBPOROGZWDQ-QHCPKHFHSA-N
XLogP5.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate
CID 102255570
methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate
CID 101204640
1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea
CID 2249543
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid
CID 59455612
methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate
CID 101139046
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
methyl 2-(2-fluorophenyl)-2-hydroxyacetate
CID 19602988
methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate
CID 171243498
methyl 2,2,3-trimethyl-4-phenylhexanoate
CID 155280423
[(2-fluorophenyl)-phenylmethyl]hydrazine
CID 53402124
2-[[dimethoxyphosphoryl-(2-fluorophenyl)methyl]amino]acetic acid
CID 23275552

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate (CID 102255580) is methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate is COC(=O)C(C)(C)[C@@H](NC(c1ccccc1F)c1ccccc1F)c1ccccc1.
What is the InChIKey of methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate?
The InChIKey is ZJWFBPOROGZWDQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25F2NO2/c1-25(2,24(29)30-3)23(17-11-5-4-6-12-17)28-22(18-13-7-9-15-20(18)26)19-14-8-10-16-21(19)27/h4-16,22-23,28H,1-3H3/t23-/m0/s1.
What are the key properties of methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate?
methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate has a molecular weight of 409.48 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate is sourced from PubChem (CID 102255580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).