methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C15H19F2NO4 — CID 177118891

IUPACmethyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(F)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19F2NO4/c1-15(2,3)22-14(20)18(9-13(19)21-4)8-10-5-6-11(16)7-12(10)17/h5-7H,8-9H2,1-4H3
InChIKeyOHTXHGDZCQIHJH-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.87
Rot. Bonds4

About methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 177118891) has the molecular formula C15H19F2NO4 and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID177118891
Molecular FormulaC15H19F2NO4
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Namemethyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(F)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19F2NO4/c1-15(2,3)22-14(20)18(9-13(19)21-4)8-10-5-6-11(16)7-12(10)17/h5-7H,8-9H2,1-4H3
InChIKeyOHTXHGDZCQIHJH-UHFFFAOYSA-N
XLogP2.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 177118891) is methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is COC(=O)CN(Cc1ccc(F)cc1F)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is OHTXHGDZCQIHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(20)18(9-13(19)21-4)8-10-5-6-11(16)7-12(10)17/h5-7H,8-9H2,1-4H3.
What are the key properties of methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 315.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 177118891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).