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

C15H20N6O2 — CID 118764884

IUPAC2-[(3R,4S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CN(Cc2cncn2C2CC2)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C15H20N6O2/c22-15(23)3-10-6-20(8-13(10)14-5-17-19-18-14)7-12-4-16-9-21(12)11-1-2-11/h4-5,9-11,13H,1-3,6-8H2,(H,22,23)(H,17,18,19)/t10-,13+/m0/s1
InChIKeyNKHQZYGMNDXWQV-GXFFZTMASA-N
MW316.37 g/mol
LogP1.03
Rot. Bonds6

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

2-[(3R,4S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118764884) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118764884
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name2-[(3R,4S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CN(Cc2cncn2C2CC2)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C15H20N6O2/c22-15(23)3-10-6-20(8-13(10)14-5-17-19-18-14)7-12-4-16-9-21(12)11-1-2-11/h4-5,9-11,13H,1-3,6-8H2,(H,22,23)(H,17,18,19)/t10-,13+/m0/s1
InChIKeyNKHQZYGMNDXWQV-GXFFZTMASA-N
XLogP1.03
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.03
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-cyclopropylimidazol-4-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118764884) is 2-[(3R,4S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is O=C(O)C[C@H]1CN(Cc2cncn2C2CC2)C[C@H]1c1cn[nH]n1.
What is the InChIKey of 2-[(3R,4S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is NKHQZYGMNDXWQV-GXFFZTMASA-N. The full InChI is InChI=1S/C15H20N6O2/c22-15(23)3-10-6-20(8-13(10)14-5-17-19-18-14)7-12-4-16-9-21(12)11-1-2-11/h4-5,9-11,13H,1-3,6-8H2,(H,22,23)(H,17,18,19)/t10-,13+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 316.37 g/mol, XLogP of 1.03, 6 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-cyclopropylimidazol-4-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118764884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).