ethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C18H23F2NO5 — CID 67373438

IUPACethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCCOC(=O)C(CCC(=O)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23F2NO5/c1-5-25-16(23)14(21-17(24)26-18(2,3)4)8-9-15(22)11-6-7-12(19)13(20)10-11/h6-7,10,14H,5,8-9H2,1-4H3,(H,21,24)
InChIKeyBZRNCJZRJAQVOL-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.38
Rot. Bonds7

About ethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

ethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 67373438) has the molecular formula C18H23F2NO5 and a molecular weight of 371.38 g/mol. Its IUPAC name is ethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID67373438
Molecular FormulaC18H23F2NO5
Molecular Weight371.38 g/mol
Exact Mass371.15
IUPAC Nameethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCCOC(=O)C(CCC(=O)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23F2NO5/c1-5-25-16(23)14(21-17(24)26-18(2,3)4)8-9-15(22)11-6-7-12(19)13(20)10-11/h6-7,10,14H,5,8-9H2,1-4H3,(H,21,24)
InChIKeyBZRNCJZRJAQVOL-UHFFFAOYSA-N
XLogP3.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of ethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 67373438) is ethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for ethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CCOC(=O)C(CCC(=O)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is BZRNCJZRJAQVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO5/c1-5-25-16(23)14(21-17(24)26-18(2,3)4)8-9-15(22)11-6-7-12(19)13(20)10-11/h6-7,10,14H,5,8-9H2,1-4H3,(H,21,24).
What are the key properties of ethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
ethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 371.38 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 67373438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).