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

C14H21N5O3 — CID 122009730

IUPAC(3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NCCCn1ccnn1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H21N5O3/c20-12(21)14-4-1-3-11(14)9-18(10-14)13(22)15-5-2-7-19-8-6-16-17-19/h6,8,11H,1-5,7,9-10H2,(H,15,22)(H,20,21)/t11-,14+/m0/s1
InChIKeyWUCVBLUXRKMEGQ-SMDDNHRTSA-N
MW307.35 g/mol
LogP0.56
Rot. Bonds5

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

(3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122009730) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122009730
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name(3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NCCCn1ccnn1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H21N5O3/c20-12(21)14-4-1-3-11(14)9-18(10-14)13(22)15-5-2-7-19-8-6-16-17-19/h6,8,11H,1-5,7,9-10H2,(H,15,22)(H,20,21)/t11-,14+/m0/s1
InChIKeyWUCVBLUXRKMEGQ-SMDDNHRTSA-N
XLogP0.56
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681966
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[2-(1-hydroxycyclobutyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013769
2-[1-[3-(triazol-1-yl)propylcarbamoyl]azetidin-3-yl]acetic acid
CID 113413120
(3aS,6aR)-2-[2-(methylsulfamoyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122011121
(3aS,6aR)-2-[2-(1-fluorocyclobutyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014320
(3aS,6aR)-2-(2-tert-butylsulfanylethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000382
(3aS,6aR)-2-[(1-cyclopropylcyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122007561
(3aS,6aR)-2-[2-[butyl(methyl)amino]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122001914
(3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016341
(3aS,6aR)-2-(pyridazin-4-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095165
(3aS,6aR)-2-[2-(2-methylbutan-2-yloxy)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122017192

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122009730) is (3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-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)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(NCCCn1ccnn1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is WUCVBLUXRKMEGQ-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H21N5O3/c20-12(21)14-4-1-3-11(14)9-18(10-14)13(22)15-5-2-7-19-8-6-16-17-19/h6,8,11H,1-5,7,9-10H2,(H,15,22)(H,20,21)/t11-,14+/m0/s1.
What are the key properties of (3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122009730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).