(2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid

C11H17NO2 — CID 66628340

IUPAC(2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C#C[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C11H17NO2/c1-11(2,3)7-6-9-5-4-8-12(9)10(13)14/h9H,4-5,8H2,1-3H3,(H,13,14)/t9-/m0/s1
InChIKeyTVKCEFGHPFDESF-VIFPVBQESA-N
MW195.26 g/mol
LogP2.18
Rot. Bonds

About (2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid

(2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid (PubChem CID 66628340) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid
PubChem CID66628340
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C#C[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C11H17NO2/c1-11(2,3)7-6-9-5-4-8-12(9)10(13)14/h9H,4-5,8H2,1-3H3,(H,13,14)/t9-/m0/s1
InChIKeyTVKCEFGHPFDESF-VIFPVBQESA-N
XLogP2.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid (CID 66628340) is (2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid is CC(C)(C)C#C[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid?
The InChIKey is TVKCEFGHPFDESF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17NO2/c1-11(2,3)7-6-9-5-4-8-12(9)10(13)14/h9H,4-5,8H2,1-3H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid?
(2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid has a molecular weight of 195.26 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-dimethylbut-1-ynyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66628340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).