[(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride

C19H30ClNO — CID 155514066

IUPAC[(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCC/C=C/c1ccc([C@H]2CCN[C@@H]2CO)cc1.Cl
InChIInChI=1S/C19H29NO.ClH/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18-13-14-20-19(18)15-21;/h7-12,18-21H,2-6,13-15H2,1H3;1H/b8-7+;/t18-,19-;/m1./s1
InChIKeyRXTUVWYETNFZQQ-GWKPSIMQSA-N
MW323.91 g/mol
LogP4.53
Rot. Bonds8

About [(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride

[(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 155514066) has the molecular formula C19H30ClNO and a molecular weight of 323.91 g/mol. Its IUPAC name is [(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID155514066
Molecular FormulaC19H30ClNO
Molecular Weight323.91 g/mol
Exact Mass323.20
IUPAC Name[(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCC/C=C/c1ccc([C@H]2CCN[C@@H]2CO)cc1.Cl
InChIInChI=1S/C19H29NO.ClH/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18-13-14-20-19(18)15-21;/h7-12,18-21H,2-6,13-15H2,1H3;1H/b8-7+;/t18-,19-;/m1./s1
InChIKeyRXTUVWYETNFZQQ-GWKPSIMQSA-N
XLogP4.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.91
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride (CID 155514066) is [(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride is CCCCCC/C=C/c1ccc([C@H]2CCN[C@@H]2CO)cc1.Cl.
What is the InChIKey of [(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is RXTUVWYETNFZQQ-GWKPSIMQSA-N. The full InChI is InChI=1S/C19H29NO.ClH/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18-13-14-20-19(18)15-21;/h7-12,18-21H,2-6,13-15H2,1H3;1H/b8-7+;/t18-,19-;/m1./s1.
What are the key properties of [(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride?
[(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 323.91 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 155514066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).