1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid

C13H21NO4 — CID 175851276

IUPAC1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid
SMILESC=C1CCN(C(=O)OCCC(C)(C)C)C1C(=O)O
InChIInChI=1S/C13H21NO4/c1-9-5-7-14(10(9)11(15)16)12(17)18-8-6-13(2,3)4/h10H,1,5-8H2,2-4H3,(H,15,16)
InChIKeyXAOISRXENHZTHS-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.27
Rot. Bonds3

About 1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid

1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid (PubChem CID 175851276) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid
PubChem CID175851276
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid
SMILESC=C1CCN(C(=O)OCCC(C)(C)C)C1C(=O)O
InChIInChI=1S/C13H21NO4/c1-9-5-7-14(10(9)11(15)16)12(17)18-8-6-13(2,3)4/h10H,1,5-8H2,2-4H3,(H,15,16)
InChIKeyXAOISRXENHZTHS-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate
CID 174207882
3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 66993248
1-O-tert-butyl 2-O-methyl 3-methylidenepyrrolidine-1,2-dicarboxylate
CID 66788552
(2R)-1-(3,3-dimethylbutoxycarbonyl)-5-methoxypyrrolidine-2-carboxylic acid
CID 172757257
(2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid
CID 174589423
4-methylidene-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 167731596
5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate
CID 69001504
1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid
CID 141399125
3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate
CID 167115899
bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 67365697
6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 76850865
3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid
CID 123873314

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid (CID 175851276) is 1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid is C=C1CCN(C(=O)OCCC(C)(C)C)C1C(=O)O.
What is the InChIKey of 1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid?
The InChIKey is XAOISRXENHZTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9-5-7-14(10(9)11(15)16)12(17)18-8-6-13(2,3)4/h10H,1,5-8H2,2-4H3,(H,15,16).
What are the key properties of 1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid?
1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175851276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).