(3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C20H21N3O4 — CID 133126004

IUPAC(3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N1C[C@H]2CNC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H21N3O4/c24-18(25)20-12-21-10-14(20)11-23(13-20)19(26)22-15-6-8-17(9-7-15)27-16-4-2-1-3-5-16/h1-9,14,21H,10-13H2,(H,22,26)(H,24,25)/t14-,20-/m1/s1
InChIKeyOJWYQUXVORJMSK-JLTOFOAXSA-N
MW367.41 g/mol
LogP2.62
Rot. Bonds4

About (3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133126004) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133126004
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N1C[C@H]2CNC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H21N3O4/c24-18(25)20-12-21-10-14(20)11-23(13-20)19(26)22-15-6-8-17(9-7-15)27-16-4-2-1-3-5-16/h1-9,14,21H,10-13H2,(H,22,26)(H,24,25)/t14-,20-/m1/s1
InChIKeyOJWYQUXVORJMSK-JLTOFOAXSA-N
XLogP2.62
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 46991228
(3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122077650
(3aS,6aR)-2-[[3-(4-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122079495
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
4-cyclopentyl-4-hydroxy-N-(4-phenoxyphenyl)piperidine-1-carboxamide
CID 23071843
(3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086494
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133118603
(3aS,6aR)-2-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681616
3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide
CID 91602321
N-(4-phenoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)azetidine-1-carboxamide
CID 11993713

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133126004) is (3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(Nc1ccc(Oc2ccccc2)cc1)N1C[C@H]2CNC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is OJWYQUXVORJMSK-JLTOFOAXSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-18(25)20-12-21-10-14(20)11-23(13-20)19(26)22-15-6-8-17(9-7-15)27-16-4-2-1-3-5-16/h1-9,14,21H,10-13H2,(H,22,26)(H,24,25)/t14-,20-/m1/s1.
What are the key properties of (3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133126004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).