(2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine

C18H37NO3 — CID 70990541

IUPAC(2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine
SMILESCCCCOC[C@H]1NC[C@](C)(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C18H37NO3/c1-5-8-11-20-14-16-17(21-12-9-6-2)18(4,15-19-16)22-13-10-7-3/h16-17,19H,5-15H2,1-4H3/t16-,17-,18+/m1/s1
InChIKeyBHPINVKDMFOPQA-KURKYZTESA-N
MW315.50 g/mol
LogP3.54
Rot. Bonds13

About (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine

(2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine (PubChem CID 70990541) has the molecular formula C18H37NO3 and a molecular weight of 315.50 g/mol. Its IUPAC name is (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine.

Molecular Properties

Compound Name(2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine
PubChem CID70990541
Molecular FormulaC18H37NO3
Molecular Weight315.50 g/mol
Exact Mass315.28
IUPAC Name(2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine
SMILESCCCCOC[C@H]1NC[C@](C)(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C18H37NO3/c1-5-8-11-20-14-16-17(21-12-9-6-2)18(4,15-19-16)22-13-10-7-3/h16-17,19H,5-15H2,1-4H3/t16-,17-,18+/m1/s1
InChIKeyBHPINVKDMFOPQA-KURKYZTESA-N
XLogP3.54
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine?
The IUPAC name of (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine (CID 70990541) is (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine.
What is the SMILES notation for (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine?
The canonical SMILES for (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine is CCCCOC[C@H]1NC[C@](C)(OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine?
The InChIKey is BHPINVKDMFOPQA-KURKYZTESA-N. The full InChI is InChI=1S/C18H37NO3/c1-5-8-11-20-14-16-17(21-12-9-6-2)18(4,15-19-16)22-13-10-7-3/h16-17,19H,5-15H2,1-4H3/t16-,17-,18+/m1/s1.
What are the key properties of (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine?
(2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine has a molecular weight of 315.50 g/mol, XLogP of 3.54, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-4-methylpyrrolidine is sourced from PubChem (CID 70990541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).