(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H24N4O4 — CID 72842825

IUPAC(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1noc(CN2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C17H24N4O4/c1-2-13-18-14(25-19-13)8-20-6-12-7-21(15(22)11-4-3-5-11)10-17(12,9-20)16(23)24/h11-12H,2-10H2,1H3,(H,23,24)/t12-,17-/m0/s1
InChIKeyOHDHBKSFBQEWCC-SJCJKPOMSA-N
MW348.40 g/mol
LogP0.78
Rot. Bonds5

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

(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72842825) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72842825
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1noc(CN2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C17H24N4O4/c1-2-13-18-14(25-19-13)8-20-6-12-7-21(15(22)11-4-3-5-11)10-17(12,9-20)16(23)24/h11-12H,2-10H2,1H3,(H,23,24)/t12-,17-/m0/s1
InChIKeyOHDHBKSFBQEWCC-SJCJKPOMSA-N
XLogP0.78
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72890930
(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133120728
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 43440669
(3aS,6aR)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681511
(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72867181
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72901130
(3aS,6aS)-5-(cyclobutanecarbonyl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72876852
(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(1-ethylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50985040
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72908102
(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72882280
[(3S)-1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 96576947
methyl 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 78920518

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72842825) is (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCc1noc(CN2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is OHDHBKSFBQEWCC-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-2-13-18-14(25-19-13)8-20-6-12-7-21(15(22)11-4-3-5-11)10-17(12,9-20)16(23)24/h11-12H,2-10H2,1H3,(H,23,24)/t12-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72842825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).