(3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H23N3O4 — CID 56891921

IUPAC(3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@@]2(C(=O)O)CN(C(=O)NCCc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C18H23N3O4/c1-2-20-11-18(16(23)24)12-21(10-14(18)15(20)22)17(25)19-9-8-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,19,25)(H,23,24)/t14-,18+/m0/s1
InChIKeyPEUMOFHAYDMLNG-KBXCAEBGSA-N
MW345.40 g/mol
LogP0.80
Rot. Bonds5

About (3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 56891921) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID56891921
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@@]2(C(=O)O)CN(C(=O)NCCc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C18H23N3O4/c1-2-20-11-18(16(23)24)12-21(10-14(18)15(20)22)17(25)19-9-8-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,19,25)(H,23,24)/t14-,18+/m0/s1
InChIKeyPEUMOFHAYDMLNG-KBXCAEBGSA-N
XLogP0.80
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133127078
(3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 70717135
4-methyl-1-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63721294
2-[1-(2-phenylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682805
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
(3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 91916022
2-[3-methyl-1-(2-phenylethylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102658501
4-(methoxymethyl)-N-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 91922025
3-ethyl-2-formyl-4-methyl-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 87841376
7-acetamido-4-oxo-N-(2-phenylethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 171143225
(2S)-1-(2-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28509967
(3S,4R)-3-(dimethylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide
CID 72857475

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 56891921) is (3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCN1C[C@@]2(C(=O)O)CN(C(=O)NCCc3ccccc3)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PEUMOFHAYDMLNG-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-2-20-11-18(16(23)24)12-21(10-14(18)15(20)22)17(25)19-9-8-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,19,25)(H,23,24)/t14-,18+/m0/s1.
What are the key properties of (3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 56891921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).