ethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate

C41H45N3O10 — CID 159585630

IUPACethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C25H28N2O5.C16H17NO5/c1-2-31-24(29)22-16-26(14-19-11-7-4-8-12-19)15-21(22)23(28)27-20(17-32-25(27)30)13-18-9-5-3-6-10-18;1-2-21-15(19)9-8-14(18)17-13(11-22-16(17)20)10-12-6-4-3-5-7-12/h3-12,20-22H,2,13-17H2,1H3;3-9,13H,2,10-11H2,1H3/b;9-8+/t20-,21+,22+;13-/m11/s1
InChIKeyMJOPAWOFWZGJFS-CHIXNFHUSA-N
MW739.82 g/mol
LogP4.58
Rot. Bonds12

About ethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate

ethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate (PubChem CID 159585630) has the molecular formula C41H45N3O10 and a molecular weight of 739.82 g/mol. Its IUPAC name is ethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate
PubChem CID159585630
Molecular FormulaC41H45N3O10
Molecular Weight739.82 g/mol
Exact Mass739.31
IUPAC Nameethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C25H28N2O5.C16H17NO5/c1-2-31-24(29)22-16-26(14-19-11-7-4-8-12-19)15-21(22)23(28)27-20(17-32-25(27)30)13-18-9-5-3-6-10-18;1-2-21-15(19)9-8-14(18)17-13(11-22-16(17)20)10-12-6-4-3-5-7-12/h3-12,20-22H,2,13-17H2,1H3;3-9,13H,2,10-11H2,1H3/b;9-8+/t20-,21+,22+;13-/m11/s1
InChIKeyMJOPAWOFWZGJFS-CHIXNFHUSA-N
XLogP4.58
TPSA149.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.82
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-benzyl-3-[(3R,4R)-1-benzyl-4-methylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 22871815
(4S)-4-benzyl-3-[(3S,4S)-1-benzyl-4-ethylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 22871826
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-1,3-dicarboxylate
CID 90130610
(4S)-4-benzyl-3-[(3R,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 70273712
(4S)-4-benzyl-3-[(3S,4S)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 70203057
4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
(4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 20694323
(4S)-4-benzyl-3-[(3S)-1-benzylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 142014992
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
CID 91131954
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate?
The IUPAC name of ethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate (CID 159585630) is ethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of ethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate?
The InChIKey is MJOPAWOFWZGJFS-CHIXNFHUSA-N. The full InChI is InChI=1S/C25H28N2O5.C16H17NO5/c1-2-31-24(29)22-16-26(14-19-11-7-4-8-12-19)15-21(22)23(28)27-20(17-32-25(27)30)13-18-9-5-3-6-10-18;1-2-21-15(19)9-8-14(18)17-13(11-22-16(17)20)10-12-6-4-3-5-7-12/h3-12,20-22H,2,13-17H2,1H3;3-9,13H,2,10-11H2,1H3/b;9-8+/t20-,21+,22+;13-/m11/s1.
What are the key properties of ethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate?
ethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate has a molecular weight of 739.82 g/mol, XLogP of 4.58, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-1-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-3-carboxylate;ethyl (E)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 159585630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).