[2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C19H25F2NO6 — CID 90457800

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)OCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C19H25F2NO6/c1-18(2,3)28-17(25)22-15(19(4,5)26-6)16(24)27-10-14(23)12-9-11(20)7-8-13(12)21/h7-9,15H,10H2,1-6H3,(H,22,25)
InChIKeyKLPGGWGPBXHPGR-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.01
Rot. Bonds7

About [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 90457800) has the molecular formula C19H25F2NO6 and a molecular weight of 401.41 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID90457800
Molecular FormulaC19H25F2NO6
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)OCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C19H25F2NO6/c1-18(2,3)28-17(25)22-15(19(4,5)26-6)16(24)27-10-14(23)12-9-11(20)7-8-13(12)21/h7-9,15H,10H2,1-6H3,(H,22,25)
InChIKeyKLPGGWGPBXHPGR-UHFFFAOYSA-N
XLogP3.01
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 144716172
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
[3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate
CID 90435595
[2-(2,5-difluorophenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 8578754
methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862794
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 126009742
tert-butyl N-[(Z)-1-(2,5-difluorophenyl)ethylideneamino]carbamate
CID 9074784
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
CID 58180376
ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 175095640
(2R)-5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487579
3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid;3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 86762796
(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 90457800) is [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)OCC(=O)c1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is KLPGGWGPBXHPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO6/c1-18(2,3)28-17(25)22-15(19(4,5)26-6)16(24)27-10-14(23)12-9-11(20)7-8-13(12)21/h7-9,15H,10H2,1-6H3,(H,22,25).
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 401.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 90457800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).