1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid

C14H27NO3 — CID 123680100

IUPAC1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(C)OC(C)(C)C)C1
InChIInChI=1S/C14H27NO3/c1-6-7-14(12(16)17)8-9-15(10-14)11(2)18-13(3,4)5/h11H,6-10H2,1-5H3,(H,16,17)
InChIKeyRKWLILPGTVXYNE-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.72
Rot. Bonds5

About 1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid

1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 123680100) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID123680100
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(C)OC(C)(C)C)C1
InChIInChI=1S/C14H27NO3/c1-6-7-14(12(16)17)8-9-15(10-14)11(2)18-13(3,4)5/h11H,6-10H2,1-5H3,(H,16,17)
InChIKeyRKWLILPGTVXYNE-UHFFFAOYSA-N
XLogP2.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid
CID 63148353
3-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 63148537
1-(2-Fluoroethyl)-3-propylpyrrolidine-3-carboxylic acid
CID 80694789
3-(3-Fluoropropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 81113641
1-(3-Fluoropropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 81114005
1-[(2-Methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 63140898
1-(Tert-butoxycarbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63141033
1-(tert-Butyl) 3-ethyl 3-propylpyrrolidine-1,3-dicarboxylate
CID 89876079
1-(tert-butyl) 3-methyl (S)-3-propylpyrrolidine-1,3-dicarboxylate
CID 89876123
1-(tert-Butyl) 3-ethyl (S)-3-propylpyrrolidine-1,3-dicarboxylate
CID 89876128
(S)-1-(tert-Butoxycarbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 89876143
1-tert-Butyl 3-methyl 3-propylpyrrolidine-1,3-dicarboxylate
CID 89876314

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid (CID 123680100) is 1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(C)OC(C)(C)C)C1.
What is the InChIKey of 1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is RKWLILPGTVXYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-6-7-14(12(16)17)8-9-15(10-14)11(2)18-13(3,4)5/h11H,6-10H2,1-5H3,(H,16,17).
What are the key properties of 1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 257.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 123680100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).