[2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate

C20H23BrF2N2O6 — CID 130397058

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate
SMILESCOC(=O)NN(C(=O)C1CC(F)(F)C[C@@H]1C(=O)OCC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C20H23BrF2N2O6/c1-11(2)25(24-19(29)30-3)17(27)14-8-20(22,23)9-15(14)18(28)31-10-16(26)12-4-6-13(21)7-5-12/h4-7,11,14-15H,8-10H2,1-3H3,(H,24,29)/t14?,15-/m0/s1
InChIKeyCMYXRPUHNLMCIF-LOACHALJSA-N
MW505.31 g/mol
LogP3.34
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate (PubChem CID 130397058) has the molecular formula C20H23BrF2N2O6 and a molecular weight of 505.31 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate
PubChem CID130397058
Molecular FormulaC20H23BrF2N2O6
Molecular Weight505.31 g/mol
Exact Mass504.07
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate
SMILESCOC(=O)NN(C(=O)C1CC(F)(F)C[C@@H]1C(=O)OCC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C20H23BrF2N2O6/c1-11(2)25(24-19(29)30-3)17(27)14-8-20(22,23)9-15(14)18(28)31-10-16(26)12-4-6-13(21)7-5-12/h4-7,11,14-15H,8-10H2,1-3H3,(H,24,29)/t14?,15-/m0/s1
InChIKeyCMYXRPUHNLMCIF-LOACHALJSA-N
XLogP3.34
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 118477918
cis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate
CID 130396851
methyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
CID 130401995
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 40896819
[2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate
CID 131966934
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158186859
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 90201804
trans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 71254680
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 122491760
[2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 126576809
cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020252
[2-(4-bromophenyl)-2-oxoethyl] 4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 123398524

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate (CID 130397058) is [2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate is COC(=O)NN(C(=O)C1CC(F)(F)C[C@@H]1C(=O)OCC(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate?
The InChIKey is CMYXRPUHNLMCIF-LOACHALJSA-N. The full InChI is InChI=1S/C20H23BrF2N2O6/c1-11(2)25(24-19(29)30-3)17(27)14-8-20(22,23)9-15(14)18(28)31-10-16(26)12-4-6-13(21)7-5-12/h4-7,11,14-15H,8-10H2,1-3H3,(H,24,29)/t14?,15-/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate has a molecular weight of 505.31 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 130397058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).