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

C16H22N4O3 — CID 50978111

IUPAC(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ncc(CN2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)O)C2)[nH]1
InChIInChI=1S/C16H22N4O3/c1-10-17-4-13(18-10)7-19-5-12-6-20(14(21)11-2-3-11)9-16(12,8-19)15(22)23/h4,11-12H,2-3,5-9H2,1H3,(H,17,18)(H,22,23)/t12-,16-/m1/s1
InChIKeySSLNLKKCALIFEW-MLGOLLRUSA-N
MW318.38 g/mol
LogP0.47
Rot. Bonds4

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

(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50978111) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50978111
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ncc(CN2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)O)C2)[nH]1
InChIInChI=1S/C16H22N4O3/c1-10-17-4-13(18-10)7-19-5-12-6-20(14(21)11-2-3-11)9-16(12,8-19)15(22)23/h4,11-12H,2-3,5-9H2,1H3,(H,17,18)(H,22,23)/t12-,16-/m1/s1
InChIKeySSLNLKKCALIFEW-MLGOLLRUSA-N
XLogP0.47
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50978111) is (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1ncc(CN2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)O)C2)[nH]1.
What is the InChIKey of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is SSLNLKKCALIFEW-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-10-17-4-13(18-10)7-19-5-12-6-20(14(21)11-2-3-11)9-16(12,8-19)15(22)23/h4,11-12H,2-3,5-9H2,1H3,(H,17,18)(H,22,23)/t12-,16-/m1/s1.
What are the key properties of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 318.38 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50978111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).