[(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate

C18H31NO4 — CID 144731728

IUPAC[(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1CCCN1C(=O)OC1CC[C@]2(CO2)C(C(C)C)C1OC
InChIInChI=1S/C18H31NO4/c1-5-13-7-6-10-19(13)17(20)23-14-8-9-18(11-22-18)15(12(2)3)16(14)21-4/h12-16H,5-11H2,1-4H3/t13-,14?,15?,16?,18+/m1/s1
InChIKeyWUFFJXSHWSBAQN-PSPCUSRASA-N
MW325.45 g/mol
LogP3.22
Rot. Bonds4

About [(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate

[(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate (PubChem CID 144731728) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is [(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate
PubChem CID144731728
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name[(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1CCCN1C(=O)OC1CC[C@]2(CO2)C(C(C)C)C1OC
InChIInChI=1S/C18H31NO4/c1-5-13-7-6-10-19(13)17(20)23-14-8-9-18(11-22-18)15(12(2)3)16(14)21-4/h12-16H,5-11H2,1-4H3/t13-,14?,15?,16?,18+/m1/s1
InChIKeyWUFFJXSHWSBAQN-PSPCUSRASA-N
XLogP3.22
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate?
The IUPAC name of [(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate (CID 144731728) is [(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for [(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for [(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate is CC[C@@H]1CCCN1C(=O)OC1CC[C@]2(CO2)C(C(C)C)C1OC.
What is the InChIKey of [(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate?
The InChIKey is WUFFJXSHWSBAQN-PSPCUSRASA-N. The full InChI is InChI=1S/C18H31NO4/c1-5-13-7-6-10-19(13)17(20)23-14-8-9-18(11-22-18)15(12(2)3)16(14)21-4/h12-16H,5-11H2,1-4H3/t13-,14?,15?,16?,18+/m1/s1.
What are the key properties of [(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate?
[(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 144731728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).