1-tert-butylpyrrolidine-3-carboxylic acid

C9H17NO2 — CID 22640770

IUPAC1-tert-butylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)N1CCC(C(=O)O)C1
InChIInChI=1S/C9H17NO2/c1-9(2,3)10-5-4-7(6-10)8(11)12/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyCKGPKKVXFSARRN-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.19
Rot. Bonds1

About 1-tert-butylpyrrolidine-3-carboxylic acid

1-tert-butylpyrrolidine-3-carboxylic acid (PubChem CID 22640770) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-tert-butylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butylpyrrolidine-3-carboxylic acid
PubChem CID22640770
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-tert-butylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)N1CCC(C(=O)O)C1
InChIInChI=1S/C9H17NO2/c1-9(2,3)10-5-4-7(6-10)8(11)12/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyCKGPKKVXFSARRN-UHFFFAOYSA-N
XLogP1.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-tert-butylpyrrolidine-3-carboxylic acid (CID 22640770) is 1-tert-butylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-tert-butylpyrrolidine-3-carboxylic acid is CC(C)(C)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-tert-butylpyrrolidine-3-carboxylic acid?
The InChIKey is CKGPKKVXFSARRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,3)10-5-4-7(6-10)8(11)12/h7H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 1-tert-butylpyrrolidine-3-carboxylic acid?
1-tert-butylpyrrolidine-3-carboxylic acid has a molecular weight of 171.24 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22640770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).