(2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid

C14H25NO4 — CID 174574428

IUPAC(2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)CCOC(=O)[C@@H]1CC(C)(C)CN1C(=O)O
InChIInChI=1S/C14H25NO4/c1-13(2,3)6-7-19-11(16)10-8-14(4,5)9-15(10)12(17)18/h10H,6-9H2,1-5H3,(H,17,18)/t10-/m0/s1
InChIKeyXDGANNMXXYMIFP-JTQLQIEISA-N
MW271.36 g/mol
LogP2.74
Rot. Bonds3

About (2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid

(2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 174574428) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid
PubChem CID174574428
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)CCOC(=O)[C@@H]1CC(C)(C)CN1C(=O)O
InChIInChI=1S/C14H25NO4/c1-13(2,3)6-7-19-11(16)10-8-14(4,5)9-15(10)12(17)18/h10H,6-9H2,1-5H3,(H,17,18)/t10-/m0/s1
InChIKeyXDGANNMXXYMIFP-JTQLQIEISA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid (CID 174574428) is (2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid is CC(C)(C)CCOC(=O)[C@@H]1CC(C)(C)CN1C(=O)O.
What is the InChIKey of (2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is XDGANNMXXYMIFP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H25NO4/c1-13(2,3)6-7-19-11(16)10-8-14(4,5)9-15(10)12(17)18/h10H,6-9H2,1-5H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid?
(2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174574428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).