(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

C14H17N5O4 — CID 56906165

IUPAC(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
SMILESC=CCN1C[C@@]2(C(=O)O)CN(C(=O)Cn3cncn3)C[C@H]2C1=O
InChIInChI=1S/C14H17N5O4/c1-2-3-17-6-14(13(22)23)7-18(4-10(14)12(17)21)11(20)5-19-9-15-8-16-19/h2,8-10H,1,3-7H2,(H,22,23)/t10-,14+/m0/s1
InChIKeyBCCPEPXHCHHJEY-IINYFYTJSA-N
MW319.32 g/mol
LogP-1.16
Rot. Bonds5

About (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

(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 (PubChem CID 56906165) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56906165
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name(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
SMILESC=CCN1C[C@@]2(C(=O)O)CN(C(=O)Cn3cncn3)C[C@H]2C1=O
InChIInChI=1S/C14H17N5O4/c1-2-3-17-6-14(13(22)23)7-18(4-10(14)12(17)21)11(20)5-19-9-15-8-16-19/h2,8-10H,1,3-7H2,(H,22,23)/t10-,14+/m0/s1
InChIKeyBCCPEPXHCHHJEY-IINYFYTJSA-N
XLogP-1.16
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3-thiophen-2-ylpropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133139288
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 106671113
(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
(9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95131252
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 114778877
4-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 63125606
(3R)-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 28789819
(5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688253
1-[3-(methylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 81470062
3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 63134195
1-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 90627589
(5R)-7-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97146998

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1C[C@@]2(C(=O)O)CN(C(=O)Cn3cncn3)C[C@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is BCCPEPXHCHHJEY-IINYFYTJSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-2-3-17-6-14(13(22)23)7-18(4-10(14)12(17)21)11(20)5-19-9-15-8-16-19/h2,8-10H,1,3-7H2,(H,22,23)/t10-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 319.32 g/mol, XLogP of -1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56906165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).