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

C17H27NO5 — CID 11973976

IUPACditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate
SMILESC#CCO[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27NO5/c1-8-9-21-12-10-13(14(19)22-16(2,3)4)18(11-12)15(20)23-17(5,6)7/h1,12-13H,9-11H2,2-7H3/t12-,13+/m1/s1
InChIKeyOWTAFLRJOKUWAV-OLZOCXBDSA-N
MW325.41 g/mol
LogP2.36
Rot. Bonds3

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

ditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate (PubChem CID 11973976) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is ditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate
PubChem CID11973976
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nameditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate
SMILESC#CCO[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27NO5/c1-8-9-21-12-10-13(14(19)22-16(2,3)4)18(11-12)15(20)23-17(5,6)7/h1,12-13H,9-11H2,2-7H3/t12-,13+/m1/s1
InChIKeyOWTAFLRJOKUWAV-OLZOCXBDSA-N
XLogP2.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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': 'triple_bond', 'substructure': 'N/A'}

Analyze ditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate (CID 11973976) is ditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate is C#CCO[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is OWTAFLRJOKUWAV-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H27NO5/c1-8-9-21-12-10-13(14(19)22-16(2,3)4)18(11-12)15(20)23-17(5,6)7/h1,12-13H,9-11H2,2-7H3/t12-,13+/m1/s1.
What are the key properties of ditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11973976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).