methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate

C15H18F3NO4 — CID 25138757

IUPACmethyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)CC[C@@H](Cc1ccc(OC)cc1)NC(=O)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-22-12-6-3-10(4-7-12)9-11(5-8-13(20)23-2)19-14(21)15(16,17)18/h3-4,6-7,11H,5,8-9H2,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyDYDAXXHUNWNAJG-NSHDSACASA-N
MW333.31 g/mol
LogP2.24
Rot. Bonds7

About methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate

methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 25138757) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID25138757
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Namemethyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)CC[C@@H](Cc1ccc(OC)cc1)NC(=O)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-22-12-6-3-10(4-7-12)9-11(5-8-13(20)23-2)19-14(21)15(16,17)18/h3-4,6-7,11H,5,8-9H2,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyDYDAXXHUNWNAJG-NSHDSACASA-N
XLogP2.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-N-[1-(4-methoxyphenyl)butan-2-yl]acetamide
CID 15034414
methyl 5-(2,4-dimethoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 44890622
(3R)-N-methoxy-4-(4-methoxyphenyl)-N-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 25139382
(4R)-N,N-dimethyl-5-phenyl-4-[(2,2,2-trifluoroacetyl)amino]pentanamide
CID 102062038
methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate
CID 167813974
methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 102062040
dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate
CID 25188721
4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 167728511
2,2,2-trifluoro-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 62733543
6,6,6-trifluoro-1-(4-methoxyphenyl)-N-methylhexan-2-amine
CID 115516486
2-chloro-N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]acetamide
CID 118117352
4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid
CID 175385835

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 25138757) is methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate is COC(=O)CC[C@@H](Cc1ccc(OC)cc1)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is DYDAXXHUNWNAJG-NSHDSACASA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-22-12-6-3-10(4-7-12)9-11(5-8-13(20)23-2)19-14(21)15(16,17)18/h3-4,6-7,11H,5,8-9H2,1-2H3,(H,19,21)/t11-/m0/s1.
What are the key properties of methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 333.31 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 25138757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).