(3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H22N4O4 — CID 77082205

IUPAC(3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(CN2C[C@H]3CN(C(=O)c4cccn4C)C[C@@]3(C(=O)O)C2)on1
InChIInChI=1S/C18H22N4O4/c1-12-6-14(26-19-12)9-21-7-13-8-22(11-18(13,10-21)17(24)25)16(23)15-4-3-5-20(15)2/h3-6,13H,7-11H2,1-2H3,(H,24,25)/t13-,18-/m0/s1
InChIKeyBMVIHUGWEDPFMC-UGSOOPFHSA-N
MW358.40 g/mol
LogP0.98
Rot. Bonds4

About (3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 77082205) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID77082205
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name(3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(CN2C[C@H]3CN(C(=O)c4cccn4C)C[C@@]3(C(=O)O)C2)on1
InChIInChI=1S/C18H22N4O4/c1-12-6-14(26-19-12)9-21-7-13-8-22(11-18(13,10-21)17(24)25)16(23)15-4-3-5-20(15)2/h3-6,13H,7-11H2,1-2H3,(H,24,25)/t13-,18-/m0/s1
InChIKeyBMVIHUGWEDPFMC-UGSOOPFHSA-N
XLogP0.98
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 77082205) is (3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1cc(CN2C[C@H]3CN(C(=O)c4cccn4C)C[C@@]3(C(=O)O)C2)on1.
What is the InChIKey of (3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is BMVIHUGWEDPFMC-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-12-6-14(26-19-12)9-21-7-13-8-22(11-18(13,10-21)17(24)25)16(23)15-4-3-5-20(15)2/h3-6,13H,7-11H2,1-2H3,(H,24,25)/t13-,18-/m0/s1.
What are the key properties of (3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 77082205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).