[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

C24H29NO5 — CID 7704107

IUPAC[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)O[C@H](C(=O)N2CCCC2)c2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C24H29NO5/c1-17(2)16-29-20-12-11-19(15-21(20)28-3)24(27)30-22(18-9-5-4-6-10-18)23(26)25-13-7-8-14-25/h4-6,9-12,15,17,22H,7-8,13-14,16H2,1-3H3/t22-/m0/s1
InChIKeySQEAZGHHOJQNBA-QFIPXVFZSA-N
MW411.50 g/mol
LogP4.25
Rot. Bonds8

About [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 7704107) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID7704107
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)O[C@H](C(=O)N2CCCC2)c2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C24H29NO5/c1-17(2)16-29-20-12-11-19(15-21(20)28-3)24(27)30-22(18-9-5-4-6-10-18)23(26)25-13-7-8-14-25/h4-6,9-12,15,17,22H,7-8,13-14,16H2,1-3H3/t22-/m0/s1
InChIKeySQEAZGHHOJQNBA-QFIPXVFZSA-N
XLogP4.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 3-fluoro-4-methoxybenzoate
CID 7736918
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7715221
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 27734150
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2,4,5-trimethoxybenzoate
CID 18198886
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7736777
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 4-aminobenzoate
CID 7602095
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 3-chlorobenzoate
CID 7697298
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-hydroxy-5-methoxybenzoate
CID 7716245
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7284220
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7284218

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 7704107) is [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)O[C@H](C(=O)N2CCCC2)c2ccccc2)ccc1OCC(C)C.
What is the InChIKey of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is SQEAZGHHOJQNBA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29NO5/c1-17(2)16-29-20-12-11-19(15-21(20)28-3)24(27)30-22(18-9-5-4-6-10-18)23(26)25-13-7-8-14-25/h4-6,9-12,15,17,22H,7-8,13-14,16H2,1-3H3/t22-/m0/s1.
What are the key properties of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 411.50 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7704107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).