(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

C20H29N3O4 — CID 72890930

IUPAC(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
SMILESCC(C)c1cc(CN2C[C@H]3CN(C(=O)C4CCCC4)C[C@@]3(C(=O)O)C2)no1
InChIInChI=1S/C20H29N3O4/c1-13(2)17-7-16(21-27-17)10-22-8-15-9-23(12-20(15,11-22)19(25)26)18(24)14-5-3-4-6-14/h7,13-15H,3-6,8-12H2,1-2H3,(H,25,26)/t15-,20-/m0/s1
InChIKeyPEFFVDLDTORVEA-YWZLYKJASA-N
MW375.47 g/mol
LogP2.33
Rot. Bonds5

About (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

(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 (PubChem CID 72890930) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72890930
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name(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
SMILESCC(C)c1cc(CN2C[C@H]3CN(C(=O)C4CCCC4)C[C@@]3(C(=O)O)C2)no1
InChIInChI=1S/C20H29N3O4/c1-13(2)17-7-16(21-27-17)10-22-8-15-9-23(12-20(15,11-22)19(25)26)18(24)14-5-3-4-6-14/h7,13-15H,3-6,8-12H2,1-2H3,(H,25,26)/t15-,20-/m0/s1
InChIKeyPEFFVDLDTORVEA-YWZLYKJASA-N
XLogP2.33
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133120728
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72908102
(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
(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-(cyclobutanecarbonyl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72876852
(3aR,6aR)-2-(cyclopentanecarbonyl)-5-(3,5-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72849691
(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72902127
(3aS,6aS)-5-(cyclobutanecarbonyl)-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72883679
2-[(3aS,6aS)-5-(cyclopentanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 166612622
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72881866

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1cc(CN2C[C@H]3CN(C(=O)C4CCCC4)C[C@@]3(C(=O)O)C2)no1.
What is the InChIKey of (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?
The InChIKey is PEFFVDLDTORVEA-YWZLYKJASA-N. The full InChI is InChI=1S/C20H29N3O4/c1-13(2)17-7-16(21-27-17)10-22-8-15-9-23(12-20(15,11-22)19(25)26)18(24)14-5-3-4-6-14/h7,13-15H,3-6,8-12H2,1-2H3,(H,25,26)/t15-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72890930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).