1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate

C31H60N2O8Si2 — CID 162257613

IUPAC1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate
SMILESCC(C)OC(=O)C1=CN([Si](C)(C)C)[C@@H](C(=O)OC(C)(C)C)C1.CC(C)OC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4Si.C15H31NO4Si/c1-11(2)20-14(18)12-9-13(15(19)21-16(3,4)5)17(10-12)22(6,7)8;1-11(2)19-13(17)10-9-12(16-21(6,7)8)14(18)20-15(3,4)5/h10-11,13H,9H2,1-8H3;11-12,16H,9-10H2,1-8H3/t13-;12-/m11/s1
InChIKeyZYUNAGYWHXIPBK-HDVCFILGSA-N
MW645.00 g/mol
LogP5.93
Rot. Bonds11

About 1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate

1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate (PubChem CID 162257613) has the molecular formula C31H60N2O8Si2 and a molecular weight of 645.00 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate
PubChem CID162257613
Molecular FormulaC31H60N2O8Si2
Molecular Weight645.00 g/mol
Exact Mass644.39
IUPAC Name1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate
SMILESCC(C)OC(=O)C1=CN([Si](C)(C)C)[C@@H](C(=O)OC(C)(C)C)C1.CC(C)OC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4Si.C15H31NO4Si/c1-11(2)20-14(18)12-9-13(15(19)21-16(3,4)5)17(10-12)22(6,7)8;1-11(2)19-13(17)10-9-12(16-21(6,7)8)14(18)20-15(3,4)5/h10-11,13H,9H2,1-8H3;11-12,16H,9-10H2,1-8H3/t13-;12-/m11/s1
InChIKeyZYUNAGYWHXIPBK-HDVCFILGSA-N
XLogP5.93
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.00
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate (CID 162257613) is 1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate is CC(C)OC(=O)C1=CN([Si](C)(C)C)[C@@H](C(=O)OC(C)(C)C)C1.CC(C)OC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate?
The InChIKey is ZYUNAGYWHXIPBK-HDVCFILGSA-N. The full InChI is InChI=1S/C16H29NO4Si.C15H31NO4Si/c1-11(2)20-14(18)12-9-13(15(19)21-16(3,4)5)17(10-12)22(6,7)8;1-11(2)19-13(17)10-9-12(16-21(6,7)8)14(18)20-15(3,4)5/h10-11,13H,9H2,1-8H3;11-12,16H,9-10H2,1-8H3/t13-;12-/m11/s1.
What are the key properties of 1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate?
1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate has a molecular weight of 645.00 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-propan-2-yl (2R)-2-(trimethylsilylamino)pentanedioate;2-O-tert-butyl 4-O-propan-2-yl (2R)-1-trimethylsilyl-2,3-dihydropyrrole-2,4-dicarboxylate is sourced from PubChem (CID 162257613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).