2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

C16H20N4O5 — CID 164639835

IUPAC2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCCOc1ccc(C(=O)N2C[C@@H](CC(=O)O)[C@@H](c3cn(C)nn3)C2)o1
InChIInChI=1S/C16H20N4O5/c1-3-24-15-5-4-13(25-15)16(23)20-7-10(6-14(21)22)11(8-20)12-9-19(2)18-17-12/h4-5,9-11H,3,6-8H2,1-2H3,(H,21,22)/t10-,11+/m1/s1
InChIKeyZPQKYUDSKWOKTA-MNOVXSKESA-N
MW348.36 g/mol
LogP1.14
Rot. Bonds6

About 2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 164639835) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID164639835
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCCOc1ccc(C(=O)N2C[C@@H](CC(=O)O)[C@@H](c3cn(C)nn3)C2)o1
InChIInChI=1S/C16H20N4O5/c1-3-24-15-5-4-13(25-15)16(23)20-7-10(6-14(21)22)11(8-20)12-9-19(2)18-17-12/h4-5,9-11H,3,6-8H2,1-2H3,(H,21,22)/t10-,11+/m1/s1
InChIKeyZPQKYUDSKWOKTA-MNOVXSKESA-N
XLogP1.14
TPSA110.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 164639835) is 2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is CCOc1ccc(C(=O)N2C[C@@H](CC(=O)O)[C@@H](c3cn(C)nn3)C2)o1.
What is the InChIKey of 2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is ZPQKYUDSKWOKTA-MNOVXSKESA-N. The full InChI is InChI=1S/C16H20N4O5/c1-3-24-15-5-4-13(25-15)16(23)20-7-10(6-14(21)22)11(8-20)12-9-19(2)18-17-12/h4-5,9-11H,3,6-8H2,1-2H3,(H,21,22)/t10-,11+/m1/s1.
What are the key properties of 2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 348.36 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 164639835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).