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

C17H27NO5 — CID 134939620

IUPAC2-O-butyl 1-O-tert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate
SMILESC#CCO[C@@H]1C[C@@H](C(=O)OCCCC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27NO5/c1-6-8-10-22-15(19)14-11-13(21-9-7-2)12-18(14)16(20)23-17(3,4)5/h2,13-14H,6,8-12H2,1,3-5H3/t13-,14+/m1/s1
InChIKeyOLNGRDCALZUWRI-KGLIPLIRSA-N
MW325.41 g/mol
LogP2.36
Rot. Bonds6

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

2-O-butyl 1-O-tert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate (PubChem CID 134939620) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-O-butyl 1-O-tert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 1-O-tert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate
PubChem CID134939620
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name2-O-butyl 1-O-tert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate
SMILESC#CCO[C@@H]1C[C@@H](C(=O)OCCCC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27NO5/c1-6-8-10-22-15(19)14-11-13(21-9-7-2)12-18(14)16(20)23-17(3,4)5/h2,13-14H,6,8-12H2,1,3-5H3/t13-,14+/m1/s1
InChIKeyOLNGRDCALZUWRI-KGLIPLIRSA-N
XLogP2.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate (CID 134939620) is 2-O-butyl 1-O-tert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-butyl 1-O-tert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-butyl 1-O-tert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate is C#CCO[C@@H]1C[C@@H](C(=O)OCCCC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is OLNGRDCALZUWRI-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H27NO5/c1-6-8-10-22-15(19)14-11-13(21-9-7-2)12-18(14)16(20)23-17(3,4)5/h2,13-14H,6,8-12H2,1,3-5H3/t13-,14+/m1/s1.
What are the key properties of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate?
2-O-butyl 1-O-tert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 1-O-tert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134939620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).