(3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C15H27NO4 — CID 164630911

IUPAC(3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C15H27NO4/c1-14(2,3)7-10-8-16(9-11(10)12(17)18)13(19)20-15(4,5)6/h10-11H,7-9H2,1-6H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyDEMMEQGYLVWWRE-QWRGUYRKSA-N
MW285.38 g/mol
LogP2.99
Rot. Bonds2

About (3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 164630911) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is (3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID164630911
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name(3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C15H27NO4/c1-14(2,3)7-10-8-16(9-11(10)12(17)18)13(19)20-15(4,5)6/h10-11H,7-9H2,1-6H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyDEMMEQGYLVWWRE-QWRGUYRKSA-N
XLogP2.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 164630911) is (3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DEMMEQGYLVWWRE-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H27NO4/c1-14(2,3)7-10-8-16(9-11(10)12(17)18)13(19)20-15(4,5)6/h10-11H,7-9H2,1-6H3,(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 285.38 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164630911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).