(2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone

C16H22N4O3 — CID 129482977

IUPAC(2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC[C@](O)(c3cn(C(C)C)nn3)C2)c(C)o1
InChIInChI=1S/C16H22N4O3/c1-10(2)20-8-14(17-18-20)16(22)5-6-19(9-16)15(21)13-7-11(3)23-12(13)4/h7-8,10,22H,5-6,9H2,1-4H3/t16-/m1/s1
InChIKeyHHSJEJBZMQENFV-MRXNPFEDSA-N
MW318.38 g/mol
LogP1.80
Rot. Bonds3

About (2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone

(2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 129482977) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID129482977
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC[C@](O)(c3cn(C(C)C)nn3)C2)c(C)o1
InChIInChI=1S/C16H22N4O3/c1-10(2)20-8-14(17-18-20)16(22)5-6-19(9-16)15(21)13-7-11(3)23-12(13)4/h7-8,10,22H,5-6,9H2,1-4H3/t16-/m1/s1
InChIKeyHHSJEJBZMQENFV-MRXNPFEDSA-N
XLogP1.80
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone (CID 129482977) is (2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2CC[C@](O)(c3cn(C(C)C)nn3)C2)c(C)o1.
What is the InChIKey of (2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HHSJEJBZMQENFV-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-10(2)20-8-14(17-18-20)16(22)5-6-19(9-16)15(21)13-7-11(3)23-12(13)4/h7-8,10,22H,5-6,9H2,1-4H3/t16-/m1/s1.
What are the key properties of (2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone?
(2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 318.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129482977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).