dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate

C30H37NO7 — CID 134925355

IUPACdimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate
SMILESCOC(=O)C1[C@@H](C(=O)OC)[C@H]2C(=O)OCCCCCCCCOc3ccc(cc3)[C@H]2N1Cc1ccccc1
InChIInChI=1S/C30H37NO7/c1-35-28(32)25-24-26(31(27(25)30(34)36-2)20-21-12-8-7-9-13-21)22-14-16-23(17-15-22)37-18-10-5-3-4-6-11-19-38-29(24)33/h7-9,12-17,24-27H,3-6,10-11,18-20H2,1-2H3/t24-,25+,26-,27?/m1/s1
InChIKeyBNTSZIZZSCNYAH-TXVRJSAZSA-N
MW523.63 g/mol
LogP4.47
Rot. Bonds4

About dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate

dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate (PubChem CID 134925355) has the molecular formula C30H37NO7 and a molecular weight of 523.63 g/mol. Its IUPAC name is dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate
PubChem CID134925355
Molecular FormulaC30H37NO7
Molecular Weight523.63 g/mol
Exact Mass523.26
IUPAC Namedimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate
SMILESCOC(=O)C1[C@@H](C(=O)OC)[C@H]2C(=O)OCCCCCCCCOc3ccc(cc3)[C@H]2N1Cc1ccccc1
InChIInChI=1S/C30H37NO7/c1-35-28(32)25-24-26(31(27(25)30(34)36-2)20-21-12-8-7-9-13-21)22-14-16-23(17-15-22)37-18-10-5-3-4-6-11-19-38-29(24)33/h7-9,12-17,24-27H,3-6,10-11,18-20H2,1-2H3/t24-,25+,26-,27?/m1/s1
InChIKeyBNTSZIZZSCNYAH-TXVRJSAZSA-N
XLogP4.47
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate with MolForge

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Related Compounds

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4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 101538849
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957506
diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate
CID 102326618
Methyl 1-[bis(4-methoxyphenyl)methyl]-5-oxo-pyrrolidine-2-carboxylate
CID 384220
1-[(4-Ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid
CID 136573275
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CID 59468920
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CID 59468934
1-(1,1-dimethylethyl) 2-methyl (2R,5R)-5-(4-{[(2-fluorophenyl)methyl]oxy}phenyl)-2-(2-propen-1-yl)-1,2-pyrrolidinedicarboxylate
CID 59468970
(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methylpyrrolidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate?
The IUPAC name of dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate (CID 134925355) is dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate?
The canonical SMILES for dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate is COC(=O)C1[C@@H](C(=O)OC)[C@H]2C(=O)OCCCCCCCCOc3ccc(cc3)[C@H]2N1Cc1ccccc1.
What is the InChIKey of dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate?
The InChIKey is BNTSZIZZSCNYAH-TXVRJSAZSA-N. The full InChI is InChI=1S/C30H37NO7/c1-35-28(32)25-24-26(31(27(25)30(34)36-2)20-21-12-8-7-9-13-21)22-14-16-23(17-15-22)37-18-10-5-3-4-6-11-19-38-29(24)33/h7-9,12-17,24-27H,3-6,10-11,18-20H2,1-2H3/t24-,25+,26-,27?/m1/s1.
What are the key properties of dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate?
dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate has a molecular weight of 523.63 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate is sourced from PubChem (CID 134925355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).