methyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C16H21ClFNO4 — CID 164673942

IUPACmethyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCc1ccc(F)c(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClFNO4/c1-16(2,3)23-15(21)19-13(14(20)22-4)8-6-10-5-7-12(18)11(17)9-10/h5,7,9,13H,6,8H2,1-4H3,(H,19,21)
InChIKeyJIVBCWRPCBUBBD-UHFFFAOYSA-N
MW345.80 g/mol
LogP3.48
Rot. Bonds5

About methyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 164673942) has the molecular formula C16H21ClFNO4 and a molecular weight of 345.80 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID164673942
Molecular FormulaC16H21ClFNO4
Molecular Weight345.80 g/mol
Exact Mass345.11
IUPAC Namemethyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCc1ccc(F)c(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClFNO4/c1-16(2,3)23-15(21)19-13(14(20)22-4)8-6-10-5-7-12(18)11(17)9-10/h5,7,9,13H,6,8H2,1-4H3,(H,19,21)
InChIKeyJIVBCWRPCBUBBD-UHFFFAOYSA-N
XLogP3.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 164673942) is methyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(CCc1ccc(F)c(Cl)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is JIVBCWRPCBUBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO4/c1-16(2,3)23-15(21)19-13(14(20)22-4)8-6-10-5-7-12(18)11(17)9-10/h5,7,9,13H,6,8H2,1-4H3,(H,19,21).
What are the key properties of methyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 345.80 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 164673942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).