ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C22H21N3O5 — CID 95098876

IUPACethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc4oc(C)nc4c3)C2)c1
InChIInChI=1S/C22H21N3O5/c1-3-29-22(28)14-5-4-6-16(9-14)24-21(27)15-10-20(26)25(12-15)17-7-8-19-18(11-17)23-13(2)30-19/h4-9,11,15H,3,10,12H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyOYBLQEAFBPCNMX-HNNXBMFYSA-N
MW407.43 g/mol
LogP3.30
Rot. Bonds5

About ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 95098876) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID95098876
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Nameethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc4oc(C)nc4c3)C2)c1
InChIInChI=1S/C22H21N3O5/c1-3-29-22(28)14-5-4-6-16(9-14)24-21(27)15-10-20(26)25(12-15)17-7-8-19-18(11-17)23-13(2)30-19/h4-9,11,15H,3,10,12H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyOYBLQEAFBPCNMX-HNNXBMFYSA-N
XLogP3.30
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

(3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 95098994
(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 95098992
ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate
CID 42651426
1-(2,3-dihydro-1H-inden-5-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 46581440
ethyl 4-[4-[(3-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190636
methyl 3-[[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113187822
(3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 95098864
N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 53155943
1-(2-methoxy-5-methylphenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 60520234
ethyl 4-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113188983
4-hydroxy-1-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidin-2-one
CID 168702768
ethyl (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylate
CID 94671635

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 95098876) is ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc4oc(C)nc4c3)C2)c1.
What is the InChIKey of ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is OYBLQEAFBPCNMX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-3-29-22(28)14-5-4-6-16(9-14)24-21(27)15-10-20(26)25(12-15)17-7-8-19-18(11-17)23-13(2)30-19/h4-9,11,15H,3,10,12H2,1-2H3,(H,24,27)/t15-/m0/s1.
What are the key properties of ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 407.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 95098876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).