1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate

C23H40N2O7 — CID 56974515

IUPAC1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate
SMILESCOC(=O)[C@@H]1CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C23H40N2O7/c1-13(2)11-16(24-14(3)26)18-15(19(27)30-10)12-17(20(28)31-22(4,5)6)25(18)21(29)32-23(7,8)9/h13,15-18H,11-12H2,1-10H3,(H,24,26)/t15-,16+,17?,18-/m1/s1
InChIKeyVLBJZSKDPZYHEI-UJJTZGENSA-N
MW456.58 g/mol
LogP3.05
Rot. Bonds6

About 1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate

1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate (PubChem CID 56974515) has the molecular formula C23H40N2O7 and a molecular weight of 456.58 g/mol. Its IUPAC name is 1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate
PubChem CID56974515
Molecular FormulaC23H40N2O7
Molecular Weight456.58 g/mol
Exact Mass456.28
IUPAC Name1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate
SMILESCOC(=O)[C@@H]1CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C23H40N2O7/c1-13(2)11-16(24-14(3)26)18-15(19(27)30-10)12-17(20(28)31-22(4,5)6)25(18)21(29)32-23(7,8)9/h13,15-18H,11-12H2,1-10H3,(H,24,26)/t15-,16+,17?,18-/m1/s1
InChIKeyVLBJZSKDPZYHEI-UJJTZGENSA-N
XLogP3.05
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate?
The IUPAC name of 1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate (CID 56974515) is 1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate is COC(=O)[C@@H]1CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of 1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate?
The InChIKey is VLBJZSKDPZYHEI-UJJTZGENSA-N. The full InChI is InChI=1S/C23H40N2O7/c1-13(2)11-16(24-14(3)26)18-15(19(27)30-10)12-17(20(28)31-22(4,5)6)25(18)21(29)32-23(7,8)9/h13,15-18H,11-12H2,1-10H3,(H,24,26)/t15-,16+,17?,18-/m1/s1.
What are the key properties of 1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate?
1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate has a molecular weight of 456.58 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate is sourced from PubChem (CID 56974515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).