(3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid

C16H21N3O4 — CID 166289942

IUPAC(3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
SMILESCc1ncc(C(=O)N2C[C@@H]3CCO[C@]3(C(=O)O)C2)c(C(C)C)n1
InChIInChI=1S/C16H21N3O4/c1-9(2)13-12(6-17-10(3)18-13)14(20)19-7-11-4-5-23-16(11,8-19)15(21)22/h6,9,11H,4-5,7-8H2,1-3H3,(H,21,22)/t11-,16+/m0/s1
InChIKeyHJMXPWIHQQNJME-MEDUHNTESA-N
MW319.36 g/mol
LogP1.22
Rot. Bonds3

About (3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid

(3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid (PubChem CID 166289942) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
PubChem CID166289942
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
SMILESCc1ncc(C(=O)N2C[C@@H]3CCO[C@]3(C(=O)O)C2)c(C(C)C)n1
InChIInChI=1S/C16H21N3O4/c1-9(2)13-12(6-17-10(3)18-13)14(20)19-7-11-4-5-23-16(11,8-19)15(21)22/h6,9,11H,4-5,7-8H2,1-3H3,(H,21,22)/t11-,16+/m0/s1
InChIKeyHJMXPWIHQQNJME-MEDUHNTESA-N
XLogP1.22
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid (CID 166289942) is (3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid is Cc1ncc(C(=O)N2C[C@@H]3CCO[C@]3(C(=O)O)C2)c(C(C)C)n1.
What is the InChIKey of (3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
The InChIKey is HJMXPWIHQQNJME-MEDUHNTESA-N. The full InChI is InChI=1S/C16H21N3O4/c1-9(2)13-12(6-17-10(3)18-13)14(20)19-7-11-4-5-23-16(11,8-19)15(21)22/h6,9,11H,4-5,7-8H2,1-3H3,(H,21,22)/t11-,16+/m0/s1.
What are the key properties of (3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
(3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 166289942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).