2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid

C15H22N6O2 — CID 118763732

IUPAC2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCc1nccn1CCCN1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C15H22N6O2/c1-11-16-3-6-21(11)5-2-4-20-9-12(7-15(22)23)13(10-20)14-8-17-19-18-14/h3,6,8,12-13H,2,4-5,7,9-10H2,1H3,(H,22,23)(H,17,18,19)/t12-,13+/m0/s1
InChIKeyULHHVDDSXRMWJS-QWHCGFSZSA-N
MW318.38 g/mol
LogP0.89
Rot. Bonds7

About 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118763732) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118763732
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCc1nccn1CCCN1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C15H22N6O2/c1-11-16-3-6-21(11)5-2-4-20-9-12(7-15(22)23)13(10-20)14-8-17-19-18-14/h3,6,8,12-13H,2,4-5,7,9-10H2,1H3,(H,22,23)(H,17,18,19)/t12-,13+/m0/s1
InChIKeyULHHVDDSXRMWJS-QWHCGFSZSA-N
XLogP0.89
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118763732) is 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is Cc1nccn1CCCN1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1.
What is the InChIKey of 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is ULHHVDDSXRMWJS-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-11-16-3-6-21(11)5-2-4-20-9-12(7-15(22)23)13(10-20)14-8-17-19-18-14/h3,6,8,12-13H,2,4-5,7,9-10H2,1H3,(H,22,23)(H,17,18,19)/t12-,13+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 318.38 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118763732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).