1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate

C18H30N2O7 — CID 156904031

IUPAC1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C=O)N(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O7/c1-8-25-14(22)13-12(11-21)19(15(23)26-17(2,3)4)9-10-20(13)16(24)27-18(5,6)7/h11-13H,8-10H2,1-7H3/t12-,13+/m0/s1
InChIKeyHOAZJQBBPPXPBL-QWHCGFSZSA-N
MW386.45 g/mol
LogP1.97
Rot. Bonds3

About 1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate

1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate (PubChem CID 156904031) has the molecular formula C18H30N2O7 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate
PubChem CID156904031
Molecular FormulaC18H30N2O7
Molecular Weight386.45 g/mol
Exact Mass386.21
IUPAC Name1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C=O)N(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O7/c1-8-25-14(22)13-12(11-21)19(15(23)26-17(2,3)4)9-10-20(13)16(24)27-18(5,6)7/h11-13H,8-10H2,1-7H3/t12-,13+/m0/s1
InChIKeyHOAZJQBBPPXPBL-QWHCGFSZSA-N
XLogP1.97
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate?
The IUPAC name of 1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate (CID 156904031) is 1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate is CCOC(=O)[C@H]1[C@H](C=O)N(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate?
The InChIKey is HOAZJQBBPPXPBL-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H30N2O7/c1-8-25-14(22)13-12(11-21)19(15(23)26-17(2,3)4)9-10-20(13)16(24)27-18(5,6)7/h11-13H,8-10H2,1-7H3/t12-,13+/m0/s1.
What are the key properties of 1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate?
1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate has a molecular weight of 386.45 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate is sourced from PubChem (CID 156904031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).