(3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

C15H22N4O3 — CID 56885703

IUPAC(3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCCCCc1ncc(CN2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)[nH]1
InChIInChI=1S/C15H22N4O3/c1-2-3-4-12-16-5-10(18-12)6-19-7-11-13(20)17-8-15(11,9-19)14(21)22/h5,11H,2-4,6-9H2,1H3,(H,16,18)(H,17,20)(H,21,22)/t11-,15+/m0/s1
InChIKeyOIBCKVWPNWRXSM-XHDPSFHLSA-N
MW306.37 g/mol
LogP0.38
Rot. Bonds6

About (3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

(3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (PubChem CID 56885703) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
PubChem CID56885703
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name(3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCCCCc1ncc(CN2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)[nH]1
InChIInChI=1S/C15H22N4O3/c1-2-3-4-12-16-5-10(18-12)6-19-7-11-13(20)17-8-15(11,9-19)14(21)22/h5,11H,2-4,6-9H2,1H3,(H,16,18)(H,17,20)(H,21,22)/t11-,15+/m0/s1
InChIKeyOIBCKVWPNWRXSM-XHDPSFHLSA-N
XLogP0.38
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (CID 56885703) is (3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is CCCCc1ncc(CN2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)[nH]1.
What is the InChIKey of (3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The InChIKey is OIBCKVWPNWRXSM-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-2-3-4-12-16-5-10(18-12)6-19-7-11-13(20)17-8-15(11,9-19)14(21)22/h5,11H,2-4,6-9H2,1H3,(H,16,18)(H,17,20)(H,21,22)/t11-,15+/m0/s1.
What are the key properties of (3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
(3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 56885703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).