1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid

C12H18N4O3 — CID 113399291

IUPAC1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCN2CC3CCC(O)C3C2)nn1
InChIInChI=1S/C12H18N4O3/c17-11-2-1-8-5-15(6-9(8)11)3-4-16-7-10(12(18)19)13-14-16/h7-9,11,17H,1-6H2,(H,18,19)
InChIKeyHRYNDEKHHAITSM-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.32
Rot. Bonds4

About 1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid

1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 113399291) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid
PubChem CID113399291
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCN2CC3CCC(O)C3C2)nn1
InChIInChI=1S/C12H18N4O3/c17-11-2-1-8-5-15(6-9(8)11)3-4-16-7-10(12(18)19)13-14-16/h7-9,11,17H,1-6H2,(H,18,19)
InChIKeyHRYNDEKHHAITSM-UHFFFAOYSA-N
XLogP-0.32
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 29082618
1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 43592179
1-[2-(3,4-dimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 63608693
1-[2-(4-ethoxypiperidin-1-yl)ethyl]triazole-4-carboxylic acid
CID 61220921
1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid
CID 54980486
1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid
CID 121208487
1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid
CID 62996048
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid
CID 64836407
1-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethyl]triazole-4-carboxylic acid
CID 114777344
1-[2-(2,5-dimethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid
CID 43544795
1-(5-hydroxypentyl)triazole-4-carboxylic acid
CID 62227732

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid (CID 113399291) is 1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCN2CC3CCC(O)C3C2)nn1.
What is the InChIKey of 1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is HRYNDEKHHAITSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c17-11-2-1-8-5-15(6-9(8)11)3-4-16-7-10(12(18)19)13-14-16/h7-9,11,17H,1-6H2,(H,18,19).
What are the key properties of 1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 113399291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).