tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate

C19H35NO7 — CID 146179179

IUPACtert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCCOCCOC2CCCCO2)C[C@H]1CO
InChIInChI=1S/C19H35NO7/c1-19(2,3)27-18(22)20-13-16(12-15(20)14-21)24-10-8-23-9-11-26-17-6-4-5-7-25-17/h15-17,21H,4-14H2,1-3H3/t15-,16+,17?/m0/s1
InChIKeyRPLMRUTVSWVMMI-RTKIROINSA-N
MW389.49 g/mol
LogP1.93
Rot. Bonds9

About tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 146179179) has the molecular formula C19H35NO7 and a molecular weight of 389.49 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
PubChem CID146179179
Molecular FormulaC19H35NO7
Molecular Weight389.49 g/mol
Exact Mass389.24
IUPAC Nametert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCCOCCOC2CCCCO2)C[C@H]1CO
InChIInChI=1S/C19H35NO7/c1-19(2,3)27-18(22)20-13-16(12-15(20)14-21)24-10-8-23-9-11-26-17-6-4-5-7-25-17/h15-17,21H,4-14H2,1-3H3/t15-,16+,17?/m0/s1
InChIKeyRPLMRUTVSWVMMI-RTKIROINSA-N
XLogP1.93
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate (CID 146179179) is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OCCOCCOC2CCCCO2)C[C@H]1CO.
What is the InChIKey of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is RPLMRUTVSWVMMI-RTKIROINSA-N. The full InChI is InChI=1S/C19H35NO7/c1-19(2,3)27-18(22)20-13-16(12-15(20)14-21)24-10-8-23-9-11-26-17-6-4-5-7-25-17/h15-17,21H,4-14H2,1-3H3/t15-,16+,17?/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 389.49 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146179179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).