ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate

C18H22F3NO5 — CID 67372607

IUPACethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
SMILESCCOC(=O)[C@@H](CCC(=O)c1cc(F)c(F)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO5/c1-5-26-16(24)13(22-17(25)27-18(2,3)4)6-7-14(23)10-8-11(19)15(21)12(20)9-10/h8-9,13H,5-7H2,1-4H3,(H,22,25)/t13-/m1/s1
InChIKeyYNHVZEBBEODKAH-CYBMUJFWSA-N
MW389.37 g/mol
LogP3.52
Rot. Bonds7

About ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate

ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate (PubChem CID 67372607) has the molecular formula C18H22F3NO5 and a molecular weight of 389.37 g/mol. Its IUPAC name is ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
PubChem CID67372607
Molecular FormulaC18H22F3NO5
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Nameethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
SMILESCCOC(=O)[C@@H](CCC(=O)c1cc(F)c(F)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO5/c1-5-26-16(24)13(22-17(25)27-18(2,3)4)6-7-14(23)10-8-11(19)15(21)12(20)9-10/h8-9,13H,5-7H2,1-4H3,(H,22,25)/t13-/m1/s1
InChIKeyYNHVZEBBEODKAH-CYBMUJFWSA-N
XLogP3.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90247408
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoate
CID 69005362
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 175095640
ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453
ethyl (2R)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10545741
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
[5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid
CID 141172686
ethyl 3-(2-fluoro-4,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158487425
5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 163550987
ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 11811693

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate?
The IUPAC name of ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate (CID 67372607) is ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate.
What is the SMILES notation for ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate?
The canonical SMILES for ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate is CCOC(=O)[C@@H](CCC(=O)c1cc(F)c(F)c(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate?
The InChIKey is YNHVZEBBEODKAH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22F3NO5/c1-5-26-16(24)13(22-17(25)27-18(2,3)4)6-7-14(23)10-8-11(19)15(21)12(20)9-10/h8-9,13H,5-7H2,1-4H3,(H,22,25)/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate?
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate has a molecular weight of 389.37 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate is sourced from PubChem (CID 67372607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).