tert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate

C24H45NO5 — CID 90059582

IUPACtert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate
SMILESC=C[C@@H]1[C@@H](OCCCC)[C@H](OCCCC)[C@@H](COCCCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO5/c1-8-12-15-27-18-20-22(29-17-14-10-3)21(28-16-13-9-2)19(11-4)25(20)23(26)30-24(5,6)7/h11,19-22H,4,8-10,12-18H2,1-3,5-7H3/t19-,20-,21-,22-/m1/s1
InChIKeyHPQNIRNFMKIMAT-GXRSIYKFSA-N
MW427.63 g/mol
LogP5.35
Rot. Bonds14

About tert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate

tert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate (PubChem CID 90059582) has the molecular formula C24H45NO5 and a molecular weight of 427.63 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate
PubChem CID90059582
Molecular FormulaC24H45NO5
Molecular Weight427.63 g/mol
Exact Mass427.33
IUPAC Nametert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate
SMILESC=C[C@@H]1[C@@H](OCCCC)[C@H](OCCCC)[C@@H](COCCCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO5/c1-8-12-15-27-18-20-22(29-17-14-10-3)21(28-16-13-9-2)19(11-4)25(20)23(26)30-24(5,6)7/h11,19-22H,4,8-10,12-18H2,1-3,5-7H3/t19-,20-,21-,22-/m1/s1
InChIKeyHPQNIRNFMKIMAT-GXRSIYKFSA-N
XLogP5.35
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate (CID 90059582) is tert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate is C=C[C@@H]1[C@@H](OCCCC)[C@H](OCCCC)[C@@H](COCCCC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate?
The InChIKey is HPQNIRNFMKIMAT-GXRSIYKFSA-N. The full InChI is InChI=1S/C24H45NO5/c1-8-12-15-27-18-20-22(29-17-14-10-3)21(28-16-13-9-2)19(11-4)25(20)23(26)30-24(5,6)7/h11,19-22H,4,8-10,12-18H2,1-3,5-7H3/t19-,20-,21-,22-/m1/s1.
What are the key properties of tert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate?
tert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate has a molecular weight of 427.63 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90059582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).