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

C16H22N6O3 — CID 118775971

IUPAC2-[(3R,4S)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCCc1nccn1CCC(=O)N1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C16H22N6O3/c1-2-14-17-4-6-21(14)5-3-15(23)22-9-11(7-16(24)25)12(10-22)13-8-18-20-19-13/h4,6,8,11-12H,2-3,5,7,9-10H2,1H3,(H,24,25)(H,18,19,20)/t11-,12+/m0/s1
InChIKeyCSDMJNZSJHBOTM-NWDGAFQWSA-N
MW346.39 g/mol
LogP0.67
Rot. Bonds7

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

2-[(3R,4S)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118775971) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118775971
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name2-[(3R,4S)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCCc1nccn1CCC(=O)N1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C16H22N6O3/c1-2-14-17-4-6-21(14)5-3-15(23)22-9-11(7-16(24)25)12(10-22)13-8-18-20-19-13/h4,6,8,11-12H,2-3,5,7,9-10H2,1H3,(H,24,25)(H,18,19,20)/t11-,12+/m0/s1
InChIKeyCSDMJNZSJHBOTM-NWDGAFQWSA-N
XLogP0.67
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.67
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-ethylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118775971) is 2-[(3R,4S)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is CCc1nccn1CCC(=O)N1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1.
What is the InChIKey of 2-[(3R,4S)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is CSDMJNZSJHBOTM-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-2-14-17-4-6-21(14)5-3-15(23)22-9-11(7-16(24)25)12(10-22)13-8-18-20-19-13/h4,6,8,11-12H,2-3,5,7,9-10H2,1H3,(H,24,25)(H,18,19,20)/t11-,12+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 346.39 g/mol, XLogP of 0.67, 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-ethylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118775971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).