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

C17H22N2O3S — CID 133120728

IUPAC(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCC1)N1C[C@H]2CN(Cc3cccs3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H22N2O3S/c20-15(12-3-1-4-12)19-8-13-7-18(9-14-5-2-6-23-14)10-17(13,11-19)16(21)22/h2,5-6,12-13H,1,3-4,7-11H2,(H,21,22)/t13-,17-/m1/s1
InChIKeyNYUOYARNQAKQOP-CXAGYDPISA-N
MW334.44 g/mol
LogP1.89
Rot. Bonds4

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

(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133120728) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133120728
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCC1)N1C[C@H]2CN(Cc3cccs3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H22N2O3S/c20-15(12-3-1-4-12)19-8-13-7-18(9-14-5-2-6-23-14)10-17(13,11-19)16(21)22/h2,5-6,12-13H,1,3-4,7-11H2,(H,21,22)/t13-,17-/m1/s1
InChIKeyNYUOYARNQAKQOP-CXAGYDPISA-N
XLogP1.89
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(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-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72883679
(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-(cyclobutanecarbonyl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72876852
(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-[(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-(2-chlorobenzoyl)-2-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887203
(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72882792
(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
(3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 155825804
pyrrolidin-1-yl-[(2R)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methanone
CID 97383852

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133120728) is (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(C1CCC1)N1C[C@H]2CN(Cc3cccs3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is NYUOYARNQAKQOP-CXAGYDPISA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-15(12-3-1-4-12)19-8-13-7-18(9-14-5-2-6-23-14)10-17(13,11-19)16(21)22/h2,5-6,12-13H,1,3-4,7-11H2,(H,21,22)/t13-,17-/m1/s1.
What are the key properties of (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 334.44 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133120728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).