(3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone

C13H13ClN4O2 — CID 126825261

IUPAC(3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1C[C@@H](O)[C@H](n2ccnn2)C1
InChIInChI=1S/C13H13ClN4O2/c14-10-3-1-2-9(6-10)13(20)17-7-11(12(19)8-17)18-5-4-15-16-18/h1-6,11-12,19H,7-8H2/t11-,12-/m1/s1
InChIKeyJPOYULJVHRYWFN-VXGBXAGGSA-N
MW292.73 g/mol
LogP0.99
Rot. Bonds2

About (3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone

(3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 126825261) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID126825261
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name(3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1C[C@@H](O)[C@H](n2ccnn2)C1
InChIInChI=1S/C13H13ClN4O2/c14-10-3-1-2-9(6-10)13(20)17-7-11(12(19)8-17)18-5-4-15-16-18/h1-6,11-12,19H,7-8H2/t11-,12-/m1/s1
InChIKeyJPOYULJVHRYWFN-VXGBXAGGSA-N
XLogP0.99
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(furan-2-yl)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 136586594
(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751
[4-(3-chlorophenyl)phenyl]-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 91625226
[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 138037943
(3-chlorophenyl)-(triazol-1-yl)methanone
CID 150434891
2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 126822746
2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 64603115
1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone
CID 84579152
(3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877388
[4-(triazol-1-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121151178
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(3-chlorophenyl)methanone
CID 110657704
(3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 110202749

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone (CID 126825261) is (3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone is O=C(c1cccc(Cl)c1)N1C[C@@H](O)[C@H](n2ccnn2)C1.
What is the InChIKey of (3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is JPOYULJVHRYWFN-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c14-10-3-1-2-9(6-10)13(20)17-7-11(12(19)8-17)18-5-4-15-16-18/h1-6,11-12,19H,7-8H2/t11-,12-/m1/s1.
What are the key properties of (3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone?
(3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 292.73 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 126825261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).