tert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate

C14H25NO5 — CID 67745427

IUPACtert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C[C@H](O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-5-19-12(17)9-11(16)10-7-6-8-15(10)13(18)20-14(2,3)4/h10-11,16H,5-9H2,1-4H3/t10?,11-/m0/s1
InChIKeyVYGIGVDDUBLRTI-DTIOYNMSSA-N
MW287.36 g/mol
LogP1.70
Rot. Bonds4

About tert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 67745427) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID67745427
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Nametert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C[C@H](O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-5-19-12(17)9-11(16)10-7-6-8-15(10)13(18)20-14(2,3)4/h10-11,16H,5-9H2,1-4H3/t10?,11-/m0/s1
InChIKeyVYGIGVDDUBLRTI-DTIOYNMSSA-N
XLogP1.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate (CID 67745427) is tert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate is CCOC(=O)C[C@H](O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is VYGIGVDDUBLRTI-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H25NO5/c1-5-19-12(17)9-11(16)10-7-6-8-15(10)13(18)20-14(2,3)4/h10-11,16H,5-9H2,1-4H3/t10?,11-/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67745427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).