(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

C13H18ClN5O3 — CID 72885421

IUPAC(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
SMILESCN1C[C@@H]2CN(C(=O)CCc3nc(Cl)n[nH]3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C13H18ClN5O3/c1-18-4-8-5-19(7-13(8,6-18)11(21)22)10(20)3-2-9-15-12(14)17-16-9/h8H,2-7H2,1H3,(H,21,22)(H,15,16,17)/t8-,13-/m1/s1
InChIKeyYZOWCRDUCWZEOQ-AMIZOPFISA-N
MW327.77 g/mol
LogP-0.13
Rot. Bonds4

About (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

(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 (PubChem CID 72885421) has the molecular formula C13H18ClN5O3 and a molecular weight of 327.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72885421
Molecular FormulaC13H18ClN5O3
Molecular Weight327.77 g/mol
Exact Mass327.11
IUPAC Name(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
SMILESCN1C[C@@H]2CN(C(=O)CCc3nc(Cl)n[nH]3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C13H18ClN5O3/c1-18-4-8-5-19(7-13(8,6-18)11(21)22)10(20)3-2-9-15-12(14)17-16-9/h8H,2-7H2,1H3,(H,21,22)(H,15,16,17)/t8-,13-/m1/s1
InChIKeyYZOWCRDUCWZEOQ-AMIZOPFISA-N
XLogP-0.13
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one
CID 126435881
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
CID 156605534
(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
(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
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 96573701
(3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50959454
(3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 74237791
(3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72893818
(3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70749812
(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
(3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50975419
(3aS,7aR)-2-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 86283093

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C[C@@H]2CN(C(=O)CCc3nc(Cl)n[nH]3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is YZOWCRDUCWZEOQ-AMIZOPFISA-N. The full InChI is InChI=1S/C13H18ClN5O3/c1-18-4-8-5-19(7-13(8,6-18)11(21)22)10(20)3-2-9-15-12(14)17-16-9/h8H,2-7H2,1H3,(H,21,22)(H,15,16,17)/t8-,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 327.77 g/mol, XLogP of -0.13, 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-(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 is sourced from PubChem (CID 72885421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).