(3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H21N3O5 — CID 50966524

IUPAC(3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOC(=O)c1ccccc1NC(=O)N1C[C@@H]2CN(C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H21N3O5/c1-19-7-11-8-20(10-17(11,9-19)15(22)23)16(24)18-13-6-4-3-5-12(13)14(21)25-2/h3-6,11H,7-10H2,1-2H3,(H,18,24)(H,22,23)/t11-,17-/m0/s1
InChIKeyLJBMJJOACMQWFV-GTNSWQLSSA-N
MW347.37 g/mol
LogP0.95
Rot. Bonds3

About (3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50966524) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is (3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50966524
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name(3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOC(=O)c1ccccc1NC(=O)N1C[C@@H]2CN(C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H21N3O5/c1-19-7-11-8-20(10-17(11,9-19)15(22)23)16(24)18-13-6-4-3-5-12(13)14(21)25-2/h3-6,11H,7-10H2,1-2H3,(H,18,24)(H,22,23)/t11-,17-/m0/s1
InChIKeyLJBMJJOACMQWFV-GTNSWQLSSA-N
XLogP0.95
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aS)-5-(2-methoxycarbonylbenzoyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50970769
(3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122087809
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
(3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091486
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073423
(3aS,6aR)-2-[(2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075163
(3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811980
methyl 2-[[(3S)-3-morpholin-4-ylpiperidine-1-carbonyl]amino]benzoate
CID 31015711
(3aS,6aR)-2-[(3-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076112
5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 156603796

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50966524) is (3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COC(=O)c1ccccc1NC(=O)N1C[C@@H]2CN(C)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is LJBMJJOACMQWFV-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-19-7-11-8-20(10-17(11,9-19)15(22)23)16(24)18-13-6-4-3-5-12(13)14(21)25-2/h3-6,11H,7-10H2,1-2H3,(H,18,24)(H,22,23)/t11-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50966524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).