1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate

C14H21NO5 — CID 59287239

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate
SMILESC#CCO[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO5/c1-6-7-19-10-8-11(12(16)18-5)15(9-10)13(17)20-14(2,3)4/h1,10-11H,7-9H2,2-5H3/t10-,11+/m1/s1
InChIKeyHCIAEUBXWYIOJF-MNOVXSKESA-N
MW283.32 g/mol
LogP1.19
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate (PubChem CID 59287239) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate
PubChem CID59287239
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate
SMILESC#CCO[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO5/c1-6-7-19-10-8-11(12(16)18-5)15(9-10)13(17)20-14(2,3)4/h1,10-11H,7-9H2,2-5H3/t10-,11+/m1/s1
InChIKeyHCIAEUBXWYIOJF-MNOVXSKESA-N
XLogP1.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate (CID 59287239) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate is C#CCO[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is HCIAEUBXWYIOJF-MNOVXSKESA-N. The full InChI is InChI=1S/C14H21NO5/c1-6-7-19-10-8-11(12(16)18-5)15(9-10)13(17)20-14(2,3)4/h1,10-11H,7-9H2,2-5H3/t10-,11+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 283.32 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59287239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).