(1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol

C12H19NO — CID 143758982

IUPAC(1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol
SMILESC[C@H](O)[C@@H]1CNC[C@H]1C1=CCCC=C1
InChIInChI=1S/C12H19NO/c1-9(14)11-7-13-8-12(11)10-5-3-2-4-6-10/h3,5-6,9,11-14H,2,4,7-8H2,1H3/t9-,11-,12-/m0/s1
InChIKeyJXRYIRBWYZQLCI-DLOVCJGASA-N
MW193.29 g/mol
LogP1.48
Rot. Bonds2

About (1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol

(1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol (PubChem CID 143758982) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol
PubChem CID143758982
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol
SMILESC[C@H](O)[C@@H]1CNC[C@H]1C1=CCCC=C1
InChIInChI=1S/C12H19NO/c1-9(14)11-7-13-8-12(11)10-5-3-2-4-6-10/h3,5-6,9,11-14H,2,4,7-8H2,1H3/t9-,11-,12-/m0/s1
InChIKeyJXRYIRBWYZQLCI-DLOVCJGASA-N
XLogP1.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol?
The IUPAC name of (1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol (CID 143758982) is (1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol.
What is the SMILES notation for (1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol?
The canonical SMILES for (1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol is C[C@H](O)[C@@H]1CNC[C@H]1C1=CCCC=C1.
What is the InChIKey of (1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol?
The InChIKey is JXRYIRBWYZQLCI-DLOVCJGASA-N. The full InChI is InChI=1S/C12H19NO/c1-9(14)11-7-13-8-12(11)10-5-3-2-4-6-10/h3,5-6,9,11-14H,2,4,7-8H2,1H3/t9-,11-,12-/m0/s1.
What are the key properties of (1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol?
(1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol has a molecular weight of 193.29 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol is sourced from PubChem (CID 143758982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).