(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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Related Compounds

2-carbamoyl-4,4-dimethylpyrrolidine-1-carboxylic acid
CID 90203134
(2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid
CID 174589423
bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate
CID 174207882
tert-butyl 2-acetyl-4,4-dimethylpyrrolidine-1-carboxylate
CID 76789699
(2S,4S)-4-amino-4-methylpyrrolidine-1,2-dicarboxylic acid
CID 66965454
(2R)-1-(3,3-dimethylbutoxycarbonyl)-5-methoxypyrrolidine-2-carboxylic acid
CID 172757257
(2S,4S)-4-amino-2-(2,2-dimethylpropoxycarbonyl)pyrrolidine-1-carboxylic acid
CID 170339024
3,3-dimethylbutyl (3R)-piperidine-3-carboxylate
CID 81119867
bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 67365697
(2R)-1,4,4-trimethylpyrrolidine-2-carboxylic acid
CID 131632229
1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid
CID 175851276
3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 66993248

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).