methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C19H25F2NO6 — CID 175494241

IUPACmethyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)C(CC(=O)OC)c1cc(F)ccc1F
InChIInChI=1S/C19H25F2NO6/c1-19(2,3)28-18(25)22(9-8-16(23)26-4)15(11-17(24)27-5)13-10-12(20)6-7-14(13)21/h6-7,10,15H,8-9,11H2,1-5H3
InChIKeyWYKYKLNMDGNEIG-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.37
Rot. Bonds7

About methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 175494241) has the molecular formula C19H25F2NO6 and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID175494241
Molecular FormulaC19H25F2NO6
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Namemethyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)C(CC(=O)OC)c1cc(F)ccc1F
InChIInChI=1S/C19H25F2NO6/c1-19(2,3)28-18(25)22(9-8-16(23)26-4)15(11-17(24)27-5)13-10-12(20)6-7-14(13)21/h6-7,10,15H,8-9,11H2,1-5H3
InChIKeyWYKYKLNMDGNEIG-UHFFFAOYSA-N
XLogP3.37
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate with MolForge

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Related Compounds

3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 175494223
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788857
methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
CID 15433160
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid
CID 82386520
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177118891
methyl 3-(2-chloro-5-fluorophenyl)butanoate
CID 171372743
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid
CID 107698235
methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate
CID 82349423

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 175494241) is methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COC(=O)CCN(C(=O)OC(C)(C)C)C(CC(=O)OC)c1cc(F)ccc1F.
What is the InChIKey of methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is WYKYKLNMDGNEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO6/c1-19(2,3)28-18(25)22(9-8-16(23)26-4)15(11-17(24)27-5)13-10-12(20)6-7-14(13)21/h6-7,10,15H,8-9,11H2,1-5H3.
What are the key properties of methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 401.41 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 175494241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).