(3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol

C9H18NO+ — CID 166473737

IUPAC(3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol
SMILESC=C(C)[C@@H]1C[C@@H](O)C[N+]1(C)C
InChIInChI=1S/C9H18NO/c1-7(2)9-5-8(11)6-10(9,3)4/h8-9,11H,1,5-6H2,2-4H3/q+1/t8-,9+/m1/s1
InChIKeyCYJCALXDPITRKM-BDAKNGLRSA-N
MW156.25 g/mol
LogP0.77
Rot. Bonds1

About (3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol

(3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol (PubChem CID 166473737) has the molecular formula C9H18NO+ and a molecular weight of 156.25 g/mol. Its IUPAC name is (3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol.

Molecular Properties

Compound Name(3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol
PubChem CID166473737
Molecular FormulaC9H18NO+
Molecular Weight156.25 g/mol
Exact Mass156.14
IUPAC Name(3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol
SMILESC=C(C)[C@@H]1C[C@@H](O)C[N+]1(C)C
InChIInChI=1S/C9H18NO/c1-7(2)9-5-8(11)6-10(9,3)4/h8-9,11H,1,5-6H2,2-4H3/q+1/t8-,9+/m1/s1
InChIKeyCYJCALXDPITRKM-BDAKNGLRSA-N
XLogP0.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[(2S,3Z)-1-ethyl-3-(fluoromethylidene)pyrrolidin-2-yl]ethanol
CID 177009395
7-Methyl-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-ol
CID 247727
(1R,8R)-7-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
CID 15346845
(3S,5S)-5-prop-1-en-2-yl-1-propylpyrrolidin-3-ol
CID 57673973
(1R)-7-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
CID 70497518
1-(Oxan-4-ylmethyl)-5-prop-1-en-2-ylpyrrolidin-3-ol
CID 91424840
1-(4-Methylpent-4-enyl)pyrrolidin-3-ol
CID 123249467
Methyl 4-hydroxy-2-prop-1-en-2-ylpyrrolidine-1-carboxylate
CID 123773313
1-(2-Prop-1-en-2-ylpyrrolidin-1-yl)ethanol
CID 134212531
2-[2-(Hydroxymethyl)pyrrolidin-1-yl]-3-methylbut-3-en-1-ol
CID 141971979
(2R)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbut-3-en-1-ol
CID 141971987
7-Methyl-1,2,3,5,8,8a-hexahydroindolizin-2-ol
CID 142154446

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol?
The IUPAC name of (3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol (CID 166473737) is (3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol.
What is the SMILES notation for (3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol?
The canonical SMILES for (3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol is C=C(C)[C@@H]1C[C@@H](O)C[N+]1(C)C.
What is the InChIKey of (3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol?
The InChIKey is CYJCALXDPITRKM-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H18NO/c1-7(2)9-5-8(11)6-10(9,3)4/h8-9,11H,1,5-6H2,2-4H3/q+1/t8-,9+/m1/s1.
What are the key properties of (3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol?
(3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol has a molecular weight of 156.25 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1,1-dimethyl-5-prop-1-en-2-ylpyrrolidin-1-ium-3-ol is sourced from PubChem (CID 166473737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).