(3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol

C12H23NO2 — CID 67953817

IUPAC(3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol
SMILESCCC1C[C@H](O)CN1CC1CCOCC1
InChIInChI=1S/C12H23NO2/c1-2-11-7-12(14)9-13(11)8-10-3-5-15-6-4-10/h10-12,14H,2-9H2,1H3/t11?,12-/m0/s1
InChIKeyTYPQAEAGGJQMDV-KIYNQFGBSA-N
MW213.32 g/mol
LogP1.26
Rot. Bonds3

About (3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol

(3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 67953817) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol
PubChem CID67953817
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol
SMILESCCC1C[C@H](O)CN1CC1CCOCC1
InChIInChI=1S/C12H23NO2/c1-2-11-7-12(14)9-13(11)8-10-3-5-15-6-4-10/h10-12,14H,2-9H2,1H3/t11?,12-/m0/s1
InChIKeyTYPQAEAGGJQMDV-KIYNQFGBSA-N
XLogP1.26
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol (CID 67953817) is (3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol is CCC1C[C@H](O)CN1CC1CCOCC1.
What is the InChIKey of (3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is TYPQAEAGGJQMDV-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H23NO2/c1-2-11-7-12(14)9-13(11)8-10-3-5-15-6-4-10/h10-12,14H,2-9H2,1H3/t11?,12-/m0/s1.
What are the key properties of (3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol?
(3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 213.32 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-ethyl-1-(oxan-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 67953817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).