(3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid

C14H21N5O5 — CID 154906368

IUPAC(3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid
SMILESCN1C[C@H]2CN(C(=O)CCn3cncn3)C[C@@]2(C(=O)O)C1.O=CO
InChIInChI=1S/C13H19N5O3.CH2O2/c1-16-4-10-5-17(7-13(10,6-16)12(20)21)11(19)2-3-18-9-14-8-15-18;2-1-3/h8-10H,2-7H2,1H3,(H,20,21);1H,(H,2,3)/t10-,13-;/m0./s1
InChIKeyXVZKZRWDKHESAB-VVBGOIRUSA-N
MW339.35 g/mol
LogP-1.16
Rot. Bonds4

About (3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid

(3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid (PubChem CID 154906368) has the molecular formula C14H21N5O5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid
PubChem CID154906368
Molecular FormulaC14H21N5O5
Molecular Weight339.35 g/mol
Exact Mass339.15
IUPAC Name(3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid
SMILESCN1C[C@H]2CN(C(=O)CCn3cncn3)C[C@@]2(C(=O)O)C1.O=CO
InChIInChI=1S/C13H19N5O3.CH2O2/c1-16-4-10-5-17(7-13(10,6-16)12(20)21)11(19)2-3-18-9-14-8-15-18;2-1-3/h8-10H,2-7H2,1H3,(H,20,21);1H,(H,2,3)/t10-,13-;/m0./s1
InChIKeyXVZKZRWDKHESAB-VVBGOIRUSA-N
XLogP-1.16
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94178820
(3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72844270
1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 129351171
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 66211984
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
(3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 122557235
(3aR,6aR)-5-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72885421
2-[4-[3-(1,2,4-triazol-1-yl)propanoyl]morpholin-2-yl]acetic acid
CID 66421547
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 80552392
3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid
CID 43522089
(3aR,6aS)-6-oxo-5-prop-2-enyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 56906165

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid?
The IUPAC name of (3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid (CID 154906368) is (3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid.
What is the SMILES notation for (3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid?
The canonical SMILES for (3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid is CN1C[C@H]2CN(C(=O)CCn3cncn3)C[C@@]2(C(=O)O)C1.O=CO.
What is the InChIKey of (3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid?
The InChIKey is XVZKZRWDKHESAB-VVBGOIRUSA-N. The full InChI is InChI=1S/C13H19N5O3.CH2O2/c1-16-4-10-5-17(7-13(10,6-16)12(20)21)11(19)2-3-18-9-14-8-15-18;2-1-3/h8-10H,2-7H2,1H3,(H,20,21);1H,(H,2,3)/t10-,13-;/m0./s1.
What are the key properties of (3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid?
(3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid has a molecular weight of 339.35 g/mol, XLogP of -1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid is sourced from PubChem (CID 154906368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).