[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C17H22F2N2O5 — CID 8947128

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCC(=O)OCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H22F2N2O5/c1-17(2,3)26-16(24)20-8-4-5-15(23)25-10-14(22)21-13-9-11(18)6-7-12(13)19/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,24)(H,21,22)
InChIKeySRZFNJNLQPKDCA-UHFFFAOYSA-N
MW372.37 g/mol
LogP2.75
Rot. Bonds7

About [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8947128) has the molecular formula C17H22F2N2O5 and a molecular weight of 372.37 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8947128
Molecular FormulaC17H22F2N2O5
Molecular Weight372.37 g/mol
Exact Mass372.15
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCC(=O)OCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H22F2N2O5/c1-17(2,3)26-16(24)20-8-4-5-15(23)25-10-14(22)21-13-9-11(18)6-7-12(13)19/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,24)(H,21,22)
InChIKeySRZFNJNLQPKDCA-UHFFFAOYSA-N
XLogP2.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946515
[2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946778
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946700
(5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948709
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 2362655
[2-(3-ethylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946868
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734254
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949061
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949188
tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948840

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8947128) is [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)NCCCC(=O)OCC(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is SRZFNJNLQPKDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O5/c1-17(2,3)26-16(24)20-8-4-5-15(23)25-10-14(22)21-13-9-11(18)6-7-12(13)19/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,24)(H,21,22).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 372.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8947128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).