ethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol

C13H29NO2 — CID 144899615

IUPACethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol
SMILESCC.CCN1CC(O)C(OCCC(C)C)C1
InChIInChI=1S/C11H23NO2.C2H6/c1-4-12-7-10(13)11(8-12)14-6-5-9(2)3;1-2/h9-11,13H,4-8H2,1-3H3;1-2H3
InChIKeyTVPQPOREEDXNAL-UHFFFAOYSA-N
MW231.38 g/mol
LogP2.14
Rot. Bonds5

About ethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol

ethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol (PubChem CID 144899615) has the molecular formula C13H29NO2 and a molecular weight of 231.38 g/mol. Its IUPAC name is ethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol.

Molecular Properties

Compound Nameethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol
PubChem CID144899615
Molecular FormulaC13H29NO2
Molecular Weight231.38 g/mol
Exact Mass231.22
IUPAC Nameethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol
SMILESCC.CCN1CC(O)C(OCCC(C)C)C1
InChIInChI=1S/C11H23NO2.C2H6/c1-4-12-7-10(13)11(8-12)14-6-5-9(2)3;1-2/h9-11,13H,4-8H2,1-3H3;1-2H3
InChIKeyTVPQPOREEDXNAL-UHFFFAOYSA-N
XLogP2.14
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol?
The IUPAC name of ethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol (CID 144899615) is ethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol.
What is the SMILES notation for ethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol?
The canonical SMILES for ethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol is CC.CCN1CC(O)C(OCCC(C)C)C1.
What is the InChIKey of ethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol?
The InChIKey is TVPQPOREEDXNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2.C2H6/c1-4-12-7-10(13)11(8-12)14-6-5-9(2)3;1-2/h9-11,13H,4-8H2,1-3H3;1-2H3.
What are the key properties of ethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol?
ethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol has a molecular weight of 231.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-(3-methylbutoxy)pyrrolidin-3-ol is sourced from PubChem (CID 144899615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).