ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C18H23ClFNO5 — CID 175095640

IUPACethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCCOC(=O)C(CCC(=O)c1cc(Cl)ccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23ClFNO5/c1-5-25-16(23)14(21-17(24)26-18(2,3)4)8-9-15(22)12-10-11(19)6-7-13(12)20/h6-7,10,14H,5,8-9H2,1-4H3,(H,21,24)
InChIKeyVYPISOUAWXWWHD-UHFFFAOYSA-N
MW387.84 g/mol
LogP3.90
Rot. Bonds7

About ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 175095640) has the molecular formula C18H23ClFNO5 and a molecular weight of 387.84 g/mol. Its IUPAC name is ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID175095640
Molecular FormulaC18H23ClFNO5
Molecular Weight387.84 g/mol
Exact Mass387.12
IUPAC Nameethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCCOC(=O)C(CCC(=O)c1cc(Cl)ccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23ClFNO5/c1-5-25-16(23)14(21-17(24)26-18(2,3)4)8-9-15(22)12-10-11(19)6-7-13(12)20/h6-7,10,14H,5,8-9H2,1-4H3,(H,21,24)
InChIKeyVYPISOUAWXWWHD-UHFFFAOYSA-N
XLogP3.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Related Compounds

(2R)-5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487579
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
CID 67372607
ethyl (2R)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10545741
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90247408
ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453
ethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10668397
ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7072268
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoic acid
CID 69073693
5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69069316
ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10500981

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 175095640) is ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CCOC(=O)C(CCC(=O)c1cc(Cl)ccc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is VYPISOUAWXWWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFNO5/c1-5-25-16(23)14(21-17(24)26-18(2,3)4)8-9-15(22)12-10-11(19)6-7-13(12)20/h6-7,10,14H,5,8-9H2,1-4H3,(H,21,24).
What are the key properties of ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 387.84 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 175095640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).