1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid

C12H21NO4 — CID 18672431

IUPAC3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCC1CCN(C1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-8-6-7-13(9(8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyXLDQNKSCLODJJQ-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.00
Rot. Bonds4

About 1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid

1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid (PubChem CID 18672431) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid
PubChem CID18672431
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCC1CCN(C1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-8-6-7-13(9(8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyXLDQNKSCLODJJQ-UHFFFAOYSA-N
XLogP2.00
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity308

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Gpi-1485
CID 9837656
1,2-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (2S)-
CID 85083
1-(2,2-Dimethylpropanoyl)pyrrolidine-2-carboxylic acid
CID 2740698
(2S,4S)-1-((tert-butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 2756017
1-Tert-butyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 394147
1-[(Tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 268472
Pyrrolidine-1,2-dicarboxylic acid 1-isobutyl ester
CID 3127493
1-(4-Carboxy-2-methyl-butyryl)-pyrrolidine-2-carboxylic acid
CID 44317192
Isobutyrylproline
CID 15324300
(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 88804
(2R)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 688022
(2S,4S)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 688614

Frequently Asked Questions

What is the IUPAC name of 1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid (CID 18672431) is 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid is CCC1CCN(C1C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is XLDQNKSCLODJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-8-6-7-13(9(8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid?
1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18672431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).