[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate

C22H22N2O5 — CID 7952771

IUPAC[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C22H22N2O5/c1-14(25)17-5-3-6-18(13-17)23-21(27)15(2)29-22(28)16-8-10-19(11-9-16)24-12-4-7-20(24)26/h3,5-6,8-11,13,15H,4,7,12H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyVRWNNMWNYCLAEW-OAHLLOKOSA-N
MW394.43 g/mol
LogP3.20
Rot. Bonds6

About [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 7952771) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID7952771
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C22H22N2O5/c1-14(25)17-5-3-6-18(13-17)23-21(27)15(2)29-22(28)16-8-10-19(11-9-16)24-12-4-7-20(24)26/h3,5-6,8-11,13,15H,4,7,12H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyVRWNNMWNYCLAEW-OAHLLOKOSA-N
XLogP3.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18274093
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404586
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952921
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404656
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55468481
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8543950
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727944
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55421009
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609947
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8544960
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8545315

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 7952771) is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate is CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(N3CCCC3=O)cc2)c1.
What is the InChIKey of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is VRWNNMWNYCLAEW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14(25)17-5-3-6-18(13-17)23-21(27)15(2)29-22(28)16-8-10-19(11-9-16)24-12-4-7-20(24)26/h3,5-6,8-11,13,15H,4,7,12H2,1-2H3,(H,23,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 394.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7952771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).