(3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C15H22N4O4 — CID 137342857

IUPAC(3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1nn(C)cc1NC(=O)CN1C[C@@H]2COCC[C@]2(C(=O)O)C1
InChIInChI=1S/C15H22N4O4/c1-10-12(6-18(2)17-10)16-13(20)7-19-5-11-8-23-4-3-15(11,9-19)14(21)22/h6,11H,3-5,7-9H2,1-2H3,(H,16,20)(H,21,22)/t11-,15+/m1/s1
InChIKeyLDDWMIDQCYVMMU-ABAIWWIYSA-N
MW322.37 g/mol
LogP0.09
Rot. Bonds4

About (3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137342857) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137342857
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name(3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1nn(C)cc1NC(=O)CN1C[C@@H]2COCC[C@]2(C(=O)O)C1
InChIInChI=1S/C15H22N4O4/c1-10-12(6-18(2)17-10)16-13(20)7-19-5-11-8-23-4-3-15(11,9-19)14(21)22/h6,11H,3-5,7-9H2,1-2H3,(H,16,20)(H,21,22)/t11-,15+/m1/s1
InChIKeyLDDWMIDQCYVMMU-ABAIWWIYSA-N
XLogP0.09
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137342857) is (3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is Cc1nn(C)cc1NC(=O)CN1C[C@@H]2COCC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is LDDWMIDQCYVMMU-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-10-12(6-18(2)17-10)16-13(20)7-19-5-11-8-23-4-3-15(11,9-19)14(21)22/h6,11H,3-5,7-9H2,1-2H3,(H,16,20)(H,21,22)/t11-,15+/m1/s1.
What are the key properties of (3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 322.37 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137342857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).