(2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone

C14H17ClN4O3 — CID 128981287

IUPAC(2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)n1cc(C2(O)CCN(C(=O)c3ccoc3Cl)C2)nn1
InChIInChI=1S/C14H17ClN4O3/c1-9(2)19-7-11(16-17-19)14(21)4-5-18(8-14)13(20)10-3-6-22-12(10)15/h3,6-7,9,21H,4-5,8H2,1-2H3
InChIKeyUALSULNZEXDXIC-UHFFFAOYSA-N
MW324.77 g/mol
LogP1.84
Rot. Bonds3

About (2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone

(2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 128981287) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is (2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID128981287
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Name(2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)n1cc(C2(O)CCN(C(=O)c3ccoc3Cl)C2)nn1
InChIInChI=1S/C14H17ClN4O3/c1-9(2)19-7-11(16-17-19)14(21)4-5-18(8-14)13(20)10-3-6-22-12(10)15/h3,6-7,9,21H,4-5,8H2,1-2H3
InChIKeyUALSULNZEXDXIC-UHFFFAOYSA-N
XLogP1.84
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone (CID 128981287) is (2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone is CC(C)n1cc(C2(O)CCN(C(=O)c3ccoc3Cl)C2)nn1.
What is the InChIKey of (2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is UALSULNZEXDXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3/c1-9(2)19-7-11(16-17-19)14(21)4-5-18(8-14)13(20)10-3-6-22-12(10)15/h3,6-7,9,21H,4-5,8H2,1-2H3.
What are the key properties of (2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone?
(2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 324.77 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128981287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).