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

C17H27N5O2 — CID 50949858

IUPAC(3aR,6aR)-5-cyclopentyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCn1ncnc1CN1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H27N5O2/c1-2-22-15(18-12-19-22)9-20-7-13-8-21(14-5-3-4-6-14)11-17(13,10-20)16(23)24/h12-14H,2-11H2,1H3,(H,23,24)/t13-,17-/m1/s1
InChIKeyMJWNYMWLFXZAFI-CXAGYDPISA-N
MW333.44 g/mol
LogP1.06
Rot. Bonds5

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

(3aR,6aR)-5-cyclopentyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50949858) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (3aR,6aR)-5-cyclopentyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-cyclopentyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50949858
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name(3aR,6aR)-5-cyclopentyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCn1ncnc1CN1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H27N5O2/c1-2-22-15(18-12-19-22)9-20-7-13-8-21(14-5-3-4-6-14)11-17(13,10-20)16(23)24/h12-14H,2-11H2,1H3,(H,23,24)/t13-,17-/m1/s1
InChIKeyMJWNYMWLFXZAFI-CXAGYDPISA-N
XLogP1.06
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-cyclopentyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-cyclopentyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50949858) is (3aR,6aR)-5-cyclopentyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-cyclopentyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-cyclopentyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCn1ncnc1CN1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-cyclopentyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is MJWNYMWLFXZAFI-CXAGYDPISA-N. The full InChI is InChI=1S/C17H27N5O2/c1-2-22-15(18-12-19-22)9-20-7-13-8-21(14-5-3-4-6-14)11-17(13,10-20)16(23)24/h12-14H,2-11H2,1H3,(H,23,24)/t13-,17-/m1/s1.
What are the key properties of (3aR,6aR)-5-cyclopentyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-cyclopentyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 333.44 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-cyclopentyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50949858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).