(3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H28N2O3 — CID 72881737

IUPAC(3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(CCC1CC1)N1C[C@H]2CN(CC3CCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H28N2O3/c21-16(7-6-13-4-5-13)20-10-15-9-19(8-14-2-1-3-14)11-18(15,12-20)17(22)23/h13-15H,1-12H2,(H,22,23)/t15-,18-/m1/s1
InChIKeyRGMNWVGDBYUYTR-CRAIPNDOSA-N
MW320.43 g/mol
LogP1.82
Rot. Bonds6

About (3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72881737) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72881737
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(CCC1CC1)N1C[C@H]2CN(CC3CCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H28N2O3/c21-16(7-6-13-4-5-13)20-10-15-9-19(8-14-2-1-3-14)11-18(15,12-20)17(22)23/h13-15H,1-12H2,(H,22,23)/t15-,18-/m1/s1
InChIKeyRGMNWVGDBYUYTR-CRAIPNDOSA-N
XLogP1.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-(3-cyclopentylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682941
(3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72903437
(3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 74249932
(3aS,6aR)-2-(cyclopentylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680123
(3aR,6aR)-2-(cyclobutylmethyl)-5-(2,3-difluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72874735
(3aS,6aS)-5-(3-chlorobenzoyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 164639833
(3aS,6aS)-5-[(3-chlorophenyl)methyl]-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133111248
(3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72894845
(3aR,6aR)-2-(cyclobutylmethyl)-5-pyridazin-3-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 86283637
(3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72848757
(3aR,6aR)-5-[(2-chloro-5-fluorophenyl)methyl]-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72896381
(3aS,6aR)-2-[3-(cyclopropylmethoxy)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682096

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72881737) is (3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(CCC1CC1)N1C[C@H]2CN(CC3CCC3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is RGMNWVGDBYUYTR-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H28N2O3/c21-16(7-6-13-4-5-13)20-10-15-9-19(8-14-2-1-3-14)11-18(15,12-20)17(22)23/h13-15H,1-12H2,(H,22,23)/t15-,18-/m1/s1.
What are the key properties of (3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 320.43 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72881737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).