methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate

C16H20F3NO4 — CID 66660640

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOC(=O)CC(Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO4/c1-16(2,3)24-15(22)20-10(7-14(21)23-4)5-9-6-12(18)13(19)8-11(9)17/h6,8,10H,5,7H2,1-4H3,(H,20,22)
InChIKeyINQCBWDBMIXHDN-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.10
Rot. Bonds5

About methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate (PubChem CID 66660640) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
PubChem CID66660640
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOC(=O)CC(Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO4/c1-16(2,3)24-15(22)20-10(7-14(21)23-4)5-9-6-12(18)13(19)8-11(9)17/h6,8,10H,5,7H2,1-4H3,(H,20,22)
InChIKeyINQCBWDBMIXHDN-UHFFFAOYSA-N
XLogP3.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate with MolForge

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Related Compounds

tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 163202893
3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate
CID 69137266
methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 138688067
disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride
CID 159721234
3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 66728559
tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 161466066
methyl (3S)-4-(5-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118276553
tert-butyl N-[4-amino-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123947622
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768
tert-butyl N-[(2R)-4-oxo-4-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 87798300
methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 70648300

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate (CID 66660640) is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate is COC(=O)CC(Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate?
The InChIKey is INQCBWDBMIXHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-16(2,3)24-15(22)20-10(7-14(21)23-4)5-9-6-12(18)13(19)8-11(9)17/h6,8,10H,5,7H2,1-4H3,(H,20,22).
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate has a molecular weight of 347.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 66660640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).