2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

C19H30N4O2 — CID 118777184

IUPAC2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCC(C)=CCC/C(C)=C/CN1C[C@H](CC(=O)O)[C@H](c2cn(C)nn2)C1
InChIInChI=1S/C19H30N4O2/c1-14(2)6-5-7-15(3)8-9-23-11-16(10-19(24)25)17(12-23)18-13-22(4)21-20-18/h6,8,13,16-17H,5,7,9-12H2,1-4H3,(H,24,25)/b15-8+/t16-,17+/m0/s1
InChIKeyZJKJLTWZNDZYOC-UFWNIKGBSA-N
MW346.48 g/mol
LogP3.00
Rot. Bonds8

About 2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118777184) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118777184
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCC(C)=CCC/C(C)=C/CN1C[C@H](CC(=O)O)[C@H](c2cn(C)nn2)C1
InChIInChI=1S/C19H30N4O2/c1-14(2)6-5-7-15(3)8-9-23-11-16(10-19(24)25)17(12-23)18-13-22(4)21-20-18/h6,8,13,16-17H,5,7,9-12H2,1-4H3,(H,24,25)/b15-8+/t16-,17+/m0/s1
InChIKeyZJKJLTWZNDZYOC-UFWNIKGBSA-N
XLogP3.00
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118777184) is 2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is CC(C)=CCC/C(C)=C/CN1C[C@H](CC(=O)O)[C@H](c2cn(C)nn2)C1.
What is the InChIKey of 2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is ZJKJLTWZNDZYOC-UFWNIKGBSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14(2)6-5-7-15(3)8-9-23-11-16(10-19(24)25)17(12-23)18-13-22(4)21-20-18/h6,8,13,16-17H,5,7,9-12H2,1-4H3,(H,24,25)/b15-8+/t16-,17+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 346.48 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118777184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).