1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C13H22N2O4 — CID 114115277

IUPAC1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1CCC(C(=O)O)C1)C1CCOCC1
InChIInChI=1S/C13H22N2O4/c1-9(10-3-6-19-7-4-10)14-13(18)15-5-2-11(8-15)12(16)17/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyNJTVPPPKPIZYNP-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.92
Rot. Bonds3

About 1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 114115277) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID114115277
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1CCC(C(=O)O)C1)C1CCOCC1
InChIInChI=1S/C13H22N2O4/c1-9(10-3-6-19-7-4-10)14-13(18)15-5-2-11(8-15)12(16)17/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyNJTVPPPKPIZYNP-UHFFFAOYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[1-(oxolan-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 104876966
1-(1-cyclopropylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43533691
N-[1-(oxan-4-yl)ethyl]morpholine-4-carboxamide
CID 103768181
(3R)-1-(1-cyclohexylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81120508
4-methyl-N-[1-(oxan-4-yl)ethyl]piperidine-1-carboxamide
CID 113258503
1-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 104829352
1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032946
(3R)-1-[1-(oxolan-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119882
1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031885
1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122017007
N-[1-(oxan-4-yl)ethyl]cyclopropanecarboxamide
CID 103769201
1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011259

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 114115277) is 1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is CC(NC(=O)N1CCC(C(=O)O)C1)C1CCOCC1.
What is the InChIKey of 1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NJTVPPPKPIZYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9(10-3-6-19-7-4-10)14-13(18)15-5-2-11(8-15)12(16)17/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114115277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).