4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol

C13H25NO2 — CID 147223439

IUPAC4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol
SMILESC=C(CCCO)C[C@@]1(C)NCC(CO)[C@@H]1C
InChIInChI=1S/C13H25NO2/c1-10(5-4-6-15)7-13(3)11(2)12(9-16)8-14-13/h11-12,14-16H,1,4-9H2,2-3H3/t11-,12?,13+/m0/s1
InChIKeyCHNDOPDXIDEDTD-IAMFDIQRSA-N
MW227.35 g/mol
LogP1.31
Rot. Bonds6

About 4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol

4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol (PubChem CID 147223439) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol.

Molecular Properties

Compound Name4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol
PubChem CID147223439
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol
SMILESC=C(CCCO)C[C@@]1(C)NCC(CO)[C@@H]1C
InChIInChI=1S/C13H25NO2/c1-10(5-4-6-15)7-13(3)11(2)12(9-16)8-14-13/h11-12,14-16H,1,4-9H2,2-3H3/t11-,12?,13+/m0/s1
InChIKeyCHNDOPDXIDEDTD-IAMFDIQRSA-N
XLogP1.31
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-Pent-1-en-2-ylpyrrolidin-3-yl)methanol
CID 68178211
[4-Methyl-2,2,5,5-tetrakis(prop-2-enyl)pyrrolidin-3-yl]methanol
CID 70452670
(5-Cyclopent-2-en-1-yl-4-methylpyrrolidin-3-yl)methanol
CID 123628317
(2R)-2-[(5,5-dimethylpyrrolidin-3-yl)methyl]pent-4-en-1-ol
CID 141177622
(5-Butyl-5-methylpyrrolidin-3-yl)methanol
CID 170397265
[2-(3-Methylbutyl)-4-methylidenepyrrolidin-2-yl]methanol
CID 174321344
3-But-3-enyl-4-propylpyrrolidin-2-ol
CID 142051754

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol?
The IUPAC name of 4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol (CID 147223439) is 4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol.
What is the SMILES notation for 4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol?
The canonical SMILES for 4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol is C=C(CCCO)C[C@@]1(C)NCC(CO)[C@@H]1C.
What is the InChIKey of 4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol?
The InChIKey is CHNDOPDXIDEDTD-IAMFDIQRSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(5-4-6-15)7-13(3)11(2)12(9-16)8-14-13/h11-12,14-16H,1,4-9H2,2-3H3/t11-,12?,13+/m0/s1.
What are the key properties of 4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol?
4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol has a molecular weight of 227.35 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S)-4-(hydroxymethyl)-2,3-dimethylpyrrolidin-2-yl]methyl]pent-4-en-1-ol is sourced from PubChem (CID 147223439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).