(2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C13H15ClN4O3 — CID 120949943

IUPAC(2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccoc1Cl)N1CCC[C@H]1Cn1cc(CO)nn1
InChIInChI=1S/C13H15ClN4O3/c14-12-11(3-5-21-12)13(20)18-4-1-2-10(18)7-17-6-9(8-19)15-16-17/h3,5-6,10,19H,1-2,4,7-8H2/t10-/m0/s1
InChIKeyNZTAUMIEZPKJOQ-JTQLQIEISA-N
MW310.74 g/mol
LogP1.32
Rot. Bonds4

About (2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone

(2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 120949943) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is (2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID120949943
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name(2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccoc1Cl)N1CCC[C@H]1Cn1cc(CO)nn1
InChIInChI=1S/C13H15ClN4O3/c14-12-11(3-5-21-12)13(20)18-4-1-2-10(18)7-17-6-9(8-19)15-16-17/h3,5-6,10,19H,1-2,4,7-8H2/t10-/m0/s1
InChIKeyNZTAUMIEZPKJOQ-JTQLQIEISA-N
XLogP1.32
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chlorofuran-3-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 106685775
(2-chlorofuran-3-yl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 106686764
[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 120949956
[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 120949941
[2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone
CID 106689928
(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 167906141
2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 120949932
(2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 112748131
1-(2-chlorofuran-3-carbonyl)pyrrolidine-2-carboxamide
CID 106685344
1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
CID 120949954
(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-5-phenylpent-4-en-1-one
CID 120949960
[1-[[(2S)-1-methylpiperidin-2-yl]methyl]triazol-4-yl]methanol
CID 129493953

Frequently Asked Questions

What is the IUPAC name of (2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 120949943) is (2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone is O=C(c1ccoc1Cl)N1CCC[C@H]1Cn1cc(CO)nn1.
What is the InChIKey of (2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is NZTAUMIEZPKJOQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15ClN4O3/c14-12-11(3-5-21-12)13(20)18-4-1-2-10(18)7-17-6-9(8-19)15-16-17/h3,5-6,10,19H,1-2,4,7-8H2/t10-/m0/s1.
What are the key properties of (2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
(2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 310.74 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 120949943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).