2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

C15H20N6O3 — CID 118776265

IUPAC2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@@H]2CN(Cc3noc(C4CC4)n3)C[C@@H]2CC(=O)O)nn1
InChIInChI=1S/C15H20N6O3/c1-20-7-12(17-19-20)11-6-21(5-10(11)4-14(22)23)8-13-16-15(24-18-13)9-2-3-9/h7,9-11H,2-6,8H2,1H3,(H,22,23)/t10-,11+/m0/s1
InChIKeyXZFUTGKTGULMMQ-WDEREUQCSA-N
MW332.36 g/mol
LogP0.77
Rot. Bonds6

About 2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118776265) has the molecular formula C15H20N6O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118776265
Molecular FormulaC15H20N6O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@@H]2CN(Cc3noc(C4CC4)n3)C[C@@H]2CC(=O)O)nn1
InChIInChI=1S/C15H20N6O3/c1-20-7-12(17-19-20)11-6-21(5-10(11)4-14(22)23)8-13-16-15(24-18-13)9-2-3-9/h7,9-11H,2-6,8H2,1H3,(H,22,23)/t10-,11+/m0/s1
InChIKeyXZFUTGKTGULMMQ-WDEREUQCSA-N
XLogP0.77
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118776265) is 2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is Cn1cc([C@@H]2CN(Cc3noc(C4CC4)n3)C[C@@H]2CC(=O)O)nn1.
What is the InChIKey of 2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is XZFUTGKTGULMMQ-WDEREUQCSA-N. The full InChI is InChI=1S/C15H20N6O3/c1-20-7-12(17-19-20)11-6-21(5-10(11)4-14(22)23)8-13-16-15(24-18-13)9-2-3-9/h7,9-11H,2-6,8H2,1H3,(H,22,23)/t10-,11+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 332.36 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118776265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).