(3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

C12H18N4O3 — CID 139599542

IUPAC(3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1n[nH]c(CN2C[C@@H]3COC[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C12H18N4O3/c1-2-9-13-10(15-14-9)4-16-3-8-5-19-7-12(8,6-16)11(17)18/h8H,2-7H2,1H3,(H,17,18)(H,13,14,15)/t8-,12-/m1/s1
InChIKeyJQBBJDDAIHUJDQ-PRHODGIISA-N
MW266.30 g/mol
LogP-0.10
Rot. Bonds4

About (3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 139599542) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID139599542
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name(3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1n[nH]c(CN2C[C@@H]3COC[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C12H18N4O3/c1-2-9-13-10(15-14-9)4-16-3-8-5-19-7-12(8,6-16)11(17)18/h8H,2-7H2,1H3,(H,17,18)(H,13,14,15)/t8-,12-/m1/s1
InChIKeyJQBBJDDAIHUJDQ-PRHODGIISA-N
XLogP-0.10
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aR)-5-ethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138039508
(3aR,6aR)-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599601
(3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599725
(3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138028733
(3aR,6aR)-5-[[4-(carboxymethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138809457
3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid
CID 171686535
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
(3aR,6aR)-5-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138808699
(3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138808830
methyl (3aS,6aS)-5-[(5-methylpyrazin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162638296
4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N,N-dimethylmorpholine-2-carboxamide
CID 131935697
(3aR,6aR)-5-(1-propylpiperidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806340

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (CID 139599542) is (3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is CCc1n[nH]c(CN2C[C@@H]3COC[C@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JQBBJDDAIHUJDQ-PRHODGIISA-N. The full InChI is InChI=1S/C12H18N4O3/c1-2-9-13-10(15-14-9)4-16-3-8-5-19-7-12(8,6-16)11(17)18/h8H,2-7H2,1H3,(H,17,18)(H,13,14,15)/t8-,12-/m1/s1.
What are the key properties of (3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 139599542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).