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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Related Compounds

2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 176575788
methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 11221897
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 139401086
tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 176577524
2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 68639140
methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 131722439
methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 68729847
tert-butyl N-[[2-[(2,5-difluorobenzoyl)amino]phenyl]methyl]-N-ethylcarbamate
CID 55700706
3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 55053279
methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate
CID 114857988
methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 19011439

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).