5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

C13H17NO3 — CID 13487072

IUPAC5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCC(C)(C)C(=O)c1ccc2n1CCC2C(=O)O
InChIInChI=1S/C13H17NO3/c1-13(2,3)11(15)10-5-4-9-8(12(16)17)6-7-14(9)10/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyMCQVBOMOPLDCPY-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.29
Rot. Bonds2

About 5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 13487072) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID13487072
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCC(C)(C)C(=O)c1ccc2n1CCC2C(=O)O
InChIInChI=1S/C13H17NO3/c1-13(2,3)11(15)10-5-4-9-8(12(16)17)6-7-14(9)10/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyMCQVBOMOPLDCPY-UHFFFAOYSA-N
XLogP2.29
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-methylthiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 21331536
5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 139746953
5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 154367326
2-amino-2-(hydroxymethyl)propane-1,3-diol;(1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 73416230
5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 139746967
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine
CID 175148406
5-benzoyl-N,N-dimethyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 20708721
ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]acetate
CID 25148271
methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668
methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604667
2-[(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl]oxyacetic acid
CID 124780812
5-hydroxy-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylic acid
CID 105470701

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 13487072) is 5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is CC(C)(C)C(=O)c1ccc2n1CCC2C(=O)O.
What is the InChIKey of 5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is MCQVBOMOPLDCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)11(15)10-5-4-9-8(12(16)17)6-7-14(9)10/h4-5,8H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 13487072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).