methyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate

C15H18F3N3O3 — CID 102285838

IUPACmethyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate
SMILESCOC(=O)[C@@H](N)CCCc1ccc(C2(C(F)(F)F)N=N2)cc1OC
InChIInChI=1S/C15H18F3N3O3/c1-23-12-8-10(14(20-21-14)15(16,17)18)7-6-9(12)4-3-5-11(19)13(22)24-2/h6-8,11H,3-5,19H2,1-2H3/t11-/m0/s1
InChIKeyRRHXOWUXCDJYDY-NSHDSACASA-N
MW345.32 g/mol
LogP2.70
Rot. Bonds7

About methyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate

methyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate (PubChem CID 102285838) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate
PubChem CID102285838
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Namemethyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate
SMILESCOC(=O)[C@@H](N)CCCc1ccc(C2(C(F)(F)F)N=N2)cc1OC
InChIInChI=1S/C15H18F3N3O3/c1-23-12-8-10(14(20-21-14)15(16,17)18)7-6-9(12)4-3-5-11(19)13(22)24-2/h6-8,11H,3-5,19H2,1-2H3/t11-/m0/s1
InChIKeyRRHXOWUXCDJYDY-NSHDSACASA-N
XLogP2.70
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-5-(2,4-dimethoxyphenyl)pentanoate
CID 116851597
(3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 102199985
methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate
CID 102197398
methyl 2-amino-4-(2,5-dimethoxy-4-methylphenyl)butanoate
CID 116851493
methyl 2-amino-5-pyridin-4-ylpentanoate
CID 116851646
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate
CID 116851497
methyl 2-amino-5-(3-fluorophenyl)pentanoate
CID 116851642
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
methyl 2-amino-4-(3,4-dimethylphenyl)butanoate
CID 116851437
5-[2-methoxy-4-(trifluoromethyl)phenyl]pentan-2-one
CID 83921366
methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate
CID 171238466

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate?
The IUPAC name of methyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate (CID 102285838) is methyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate.
What is the SMILES notation for methyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate?
The canonical SMILES for methyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate is COC(=O)[C@@H](N)CCCc1ccc(C2(C(F)(F)F)N=N2)cc1OC.
What is the InChIKey of methyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate?
The InChIKey is RRHXOWUXCDJYDY-NSHDSACASA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-23-12-8-10(14(20-21-14)15(16,17)18)7-6-9(12)4-3-5-11(19)13(22)24-2/h6-8,11H,3-5,19H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate?
methyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate has a molecular weight of 345.32 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate is sourced from PubChem (CID 102285838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).