(3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C13H18N4O3 — CID 120681966

IUPAC(3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CCn1ccnn1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H18N4O3/c18-11(3-6-17-7-5-14-15-17)16-8-10-2-1-4-13(10,9-16)12(19)20/h5,7,10H,1-4,6,8-9H2,(H,19,20)/t10-,13+/m0/s1
InChIKeyJAZIDFHGMDLXRP-GXFFZTMASA-N
MW278.31 g/mol
LogP0.38
Rot. Bonds4

About (3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120681966) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120681966
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CCn1ccnn1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H18N4O3/c18-11(3-6-17-7-5-14-15-17)16-8-10-2-1-4-13(10,9-16)12(19)20/h5,7,10H,1-4,6,8-9H2,(H,19,20)/t10-,13+/m0/s1
InChIKeyJAZIDFHGMDLXRP-GXFFZTMASA-N
XLogP0.38
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009730
(3aS,6aR)-2-(3-cyclopentylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682941
3-amino-1-[3-(triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 107323391
(3aS,6aR)-2-(3-methylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682270
(3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683431
(3aS,6aR)-2-(4-morpholin-4-yl-4-oxobutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683469
1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 63106204
(3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 118795941
1-[3-(triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63006196
1-(4-hydroxypiperidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 43417117
(3aS,6aR)-2-[3-(cyclopropylmethoxy)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682096
(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683765

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120681966) is (3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(CCn1ccnn1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is JAZIDFHGMDLXRP-GXFFZTMASA-N. The full InChI is InChI=1S/C13H18N4O3/c18-11(3-6-17-7-5-14-15-17)16-8-10-2-1-4-13(10,9-16)12(19)20/h5,7,10H,1-4,6,8-9H2,(H,19,20)/t10-,13+/m0/s1.
What are the key properties of (3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120681966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).