propan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C22H24N2O5 — CID 1260248

IUPACpropan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOc1cccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)OC(C)C)cc3)CC2=O)c1
InChIInChI=1S/C22H24N2O5/c1-14(2)29-22(27)15-7-9-17(10-8-15)23-21(26)16-11-20(25)24(13-16)18-5-4-6-19(12-18)28-3/h4-10,12,14,16H,11,13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyOJBQPCPEGGASAA-INIZCTEOSA-N
MW396.44 g/mol
LogP3.25
Rot. Bonds6

About propan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

propan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 1260248) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is propan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID1260248
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namepropan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOc1cccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)OC(C)C)cc3)CC2=O)c1
InChIInChI=1S/C22H24N2O5/c1-14(2)29-22(27)15-7-9-17(10-8-15)23-21(26)16-11-20(25)24(13-16)18-5-4-6-19(12-18)28-3/h4-10,12,14,16H,11,13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyOJBQPCPEGGASAA-INIZCTEOSA-N
XLogP3.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]benzoate
CID 40605759
(3R)-N-[4-[(2R)-butan-2-yl]phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9375649
1-(3-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113188155
1-(3-methoxyphenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46635658
propan-2-yl 4-[[(3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 7477482
N-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188154
methyl 4-[[1-(3-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 42946684
(3R)-1-(3-acetamidophenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92726984
1-(3-methoxyphenyl)-5-oxo-N-[4-(oxolane-2-carbonylamino)phenyl]pyrrolidine-3-carboxamide
CID 42955805
(3R)-N,1-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704239
N-[4-[(3-methoxyphenyl)carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 17119791
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46424432

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 1260248) is propan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is COc1cccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)OC(C)C)cc3)CC2=O)c1.
What is the InChIKey of propan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is OJBQPCPEGGASAA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14(2)29-22(27)15-7-9-17(10-8-15)23-21(26)16-11-20(25)24(13-16)18-5-4-6-19(12-18)28-3/h4-10,12,14,16H,11,13H2,1-3H3,(H,23,26)/t16-/m0/s1.
What are the key properties of propan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
propan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 396.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 1260248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).