[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate

C22H24N2O4 — CID 8544713

IUPAC[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C22H24N2O4/c1-15-5-7-17(8-6-15)14-23-21(26)16(2)28-22(27)18-9-11-19(12-10-18)24-13-3-4-20(24)25/h5-12,16H,3-4,13-14H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKeyMPQDCBSGLMICTA-MRXNPFEDSA-N
MW380.44 g/mol
LogP2.98
Rot. Bonds6

About [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate

[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8544713) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8544713
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C22H24N2O4/c1-15-5-7-17(8-6-15)14-23-21(26)16(2)28-22(27)18-9-11-19(12-10-18)24-13-3-4-20(24)25/h5-12,16H,3-4,13-14H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKeyMPQDCBSGLMICTA-MRXNPFEDSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 8544713) is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate is Cc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(N3CCCC3=O)cc2)cc1.
What is the InChIKey of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is MPQDCBSGLMICTA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15-5-7-17(8-6-15)14-23-21(26)16(2)28-22(27)18-9-11-19(12-10-18)24-13-3-4-20(24)25/h5-12,16H,3-4,13-14H2,1-2H3,(H,23,26)/t16-/m1/s1.
What are the key properties of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 380.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8544713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).