2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

C15H22N6O2 — CID 118766309

IUPAC2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@@H]2CN(CCCn3ccnc3)C[C@@H]2CC(=O)O)nn1
InChIInChI=1S/C15H22N6O2/c1-19-10-14(17-18-19)13-9-21(8-12(13)7-15(22)23)5-2-4-20-6-3-16-11-20/h3,6,10-13H,2,4-5,7-9H2,1H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyQZJYZRFNYAPNKH-QWHCGFSZSA-N
MW318.38 g/mol
LogP0.59
Rot. Bonds7

About 2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118766309) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118766309
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@@H]2CN(CCCn3ccnc3)C[C@@H]2CC(=O)O)nn1
InChIInChI=1S/C15H22N6O2/c1-19-10-14(17-18-19)13-9-21(8-12(13)7-15(22)23)5-2-4-20-6-3-16-11-20/h3,6,10-13H,2,4-5,7-9H2,1H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyQZJYZRFNYAPNKH-QWHCGFSZSA-N
XLogP0.59
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118766309) is 2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is Cn1cc([C@@H]2CN(CCCn3ccnc3)C[C@@H]2CC(=O)O)nn1.
What is the InChIKey of 2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is QZJYZRFNYAPNKH-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-19-10-14(17-18-19)13-9-21(8-12(13)7-15(22)23)5-2-4-20-6-3-16-11-20/h3,6,10-13H,2,4-5,7-9H2,1H3,(H,22,23)/t12-,13+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 318.38 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118766309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).