(3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C14H25NO3 — CID 164629899

IUPAC(3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@]1(C(=O)O)CCN(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C14H25NO3/c1-10(2)14(12(17)18)6-7-15(9-14)11(16)8-13(3,4)5/h10H,6-9H2,1-5H3,(H,17,18)/t14-/m0/s1
InChIKeySOCOEHKBCDAONR-AWEZNQCLSA-N
MW255.36 g/mol
LogP2.38
Rot. Bonds3

About (3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

(3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 164629899) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID164629899
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@]1(C(=O)O)CCN(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C14H25NO3/c1-10(2)14(12(17)18)6-7-15(9-14)11(16)8-13(3,4)5/h10H,6-9H2,1-5H3,(H,17,18)/t14-/m0/s1
InChIKeySOCOEHKBCDAONR-AWEZNQCLSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 164629899) is (3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@]1(C(=O)O)CCN(C(=O)CC(C)(C)C)C1.
What is the InChIKey of (3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is SOCOEHKBCDAONR-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H25NO3/c1-10(2)14(12(17)18)6-7-15(9-14)11(16)8-13(3,4)5/h10H,6-9H2,1-5H3,(H,17,18)/t14-/m0/s1.
What are the key properties of (3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
(3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164629899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).