1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate

C33H32BN3O7 — CID 51355948

IUPAC1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate
SMILESCOC(=O)[C@H]1[C@H](B2Nc3cccc4cccc(c34)N2)[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C33H32BN3O7/c1-41-23-17-15-22(16-18-23)29-27(31(38)42-2)28(34-35-24-13-7-11-21-12-8-14-25(36-34)26(21)24)30(32(39)43-3)37(29)33(40)44-19-20-9-5-4-6-10-20/h4-18,27-30,35-36H,19H2,1-3H3/t27-,28-,29-,30-/m0/s1
InChIKeyXTSQNUZUOMMGAN-KRCBVYEFSA-N
MW593.45 g/mol
LogP5.27
Rot. Bonds7

About 1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate

1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate (PubChem CID 51355948) has the molecular formula C33H32BN3O7 and a molecular weight of 593.45 g/mol. Its IUPAC name is 1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate
PubChem CID51355948
Molecular FormulaC33H32BN3O7
Molecular Weight593.45 g/mol
Exact Mass593.23
IUPAC Name1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate
SMILESCOC(=O)[C@H]1[C@H](B2Nc3cccc4cccc(c34)N2)[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C33H32BN3O7/c1-41-23-17-15-22(16-18-23)29-27(31(38)42-2)28(34-35-24-13-7-11-21-12-8-14-25(36-34)26(21)24)30(32(39)43-3)37(29)33(40)44-19-20-9-5-4-6-10-20/h4-18,27-30,35-36H,19H2,1-3H3/t27-,28-,29-,30-/m0/s1
InChIKeyXTSQNUZUOMMGAN-KRCBVYEFSA-N
XLogP5.27
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.45
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate with MolForge

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Related Compounds

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benzyl (2R,5S)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
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benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084081
3-O-benzyl 5-O-methyl 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
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ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
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benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 71535204
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 135307059
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
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CID 25196147

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate?
The IUPAC name of 1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate (CID 51355948) is 1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate is COC(=O)[C@H]1[C@H](B2Nc3cccc4cccc(c34)N2)[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate?
The InChIKey is XTSQNUZUOMMGAN-KRCBVYEFSA-N. The full InChI is InChI=1S/C33H32BN3O7/c1-41-23-17-15-22(16-18-23)29-27(31(38)42-2)28(34-35-24-13-7-11-21-12-8-14-25(36-34)26(21)24)30(32(39)43-3)37(29)33(40)44-19-20-9-5-4-6-10-20/h4-18,27-30,35-36H,19H2,1-3H3/t27-,28-,29-,30-/m0/s1.
What are the key properties of 1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate?
1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate has a molecular weight of 593.45 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O,4-O-dimethyl (2S,3S,4S,5R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-5-(4-methoxyphenyl)pyrrolidine-1,2,4-tricarboxylate is sourced from PubChem (CID 51355948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).