methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate

C16H21F3N2O4S — CID 95784954

IUPACmethyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CNC(=O)C[C@](O)(c2nc(C)cs2)C(F)(F)F)CCCC1
InChIInChI=1S/C16H21F3N2O4S/c1-10-8-26-12(21-10)15(24,16(17,18)19)7-11(22)20-9-14(13(23)25-2)5-3-4-6-14/h8,24H,3-7,9H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyVWOBWCPQHJCZOB-HNNXBMFYSA-N
MW394.42 g/mol
LogP2.44
Rot. Bonds6

About methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate

methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate (PubChem CID 95784954) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate
PubChem CID95784954
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Namemethyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CNC(=O)C[C@](O)(c2nc(C)cs2)C(F)(F)F)CCCC1
InChIInChI=1S/C16H21F3N2O4S/c1-10-8-26-12(21-10)15(24,16(17,18)19)7-11(22)20-9-14(13(23)25-2)5-3-4-6-14/h8,24H,3-7,9H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyVWOBWCPQHJCZOB-HNNXBMFYSA-N
XLogP2.44
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

1-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]cyclopentane-1-carboxylic acid
CID 119176829
(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 95148779
4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119171134
(3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 95203632
(3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 52521399
(3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 95203477
3-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119221645
N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 47801553
(3R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 95359193
2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119199847
4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-phenylmethoxybutanamide
CID 51128862
(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 95761924

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate (CID 95784954) is methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate is COC(=O)C1(CNC(=O)C[C@](O)(c2nc(C)cs2)C(F)(F)F)CCCC1.
What is the InChIKey of methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate?
The InChIKey is VWOBWCPQHJCZOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-10-8-26-12(21-10)15(24,16(17,18)19)7-11(22)20-9-14(13(23)25-2)5-3-4-6-14/h8,24H,3-7,9H2,1-2H3,(H,20,22)/t15-/m0/s1.
What are the key properties of methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate?
methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate has a molecular weight of 394.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 95784954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).