4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid

C13H22N2O5 — CID 114799059

IUPAC4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)N1CCC(CCO)C1
InChIInChI=1S/C13H22N2O5/c16-6-2-10-1-5-15(9-10)12(19)14-13(11(17)18)3-7-20-8-4-13/h10,16H,1-9H2,(H,14,19)(H,17,18)
InChIKeyRBYNIKQVHILXGC-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.03
Rot. Bonds4

About 4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid

4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid (PubChem CID 114799059) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid
PubChem CID114799059
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)N1CCC(CCO)C1
InChIInChI=1S/C13H22N2O5/c16-6-2-10-1-5-15(9-10)12(19)14-13(11(17)18)3-7-20-8-4-13/h10,16H,1-9H2,(H,14,19)(H,17,18)
InChIKeyRBYNIKQVHILXGC-UHFFFAOYSA-N
XLogP0.03
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-ethylpiperidine-1-carbonyl)amino]oxane-4-carboxylic acid
CID 115292892
4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid
CID 115293156
4-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]oxane-4-carboxylic acid
CID 115293203
4-[[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]oxane-4-carboxylic acid
CID 115292816
4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]oxane-4-carboxylic acid
CID 115292897
4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid
CID 114411540
4-[(4-methylazepane-1-carbonyl)amino]oxane-4-carboxylic acid
CID 115293181
1-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 64596804
1-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 81162733
1-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 64598227
3-[(3-carbamoylpyrrolidine-1-carbonyl)amino]oxolane-3-carboxylic acid
CID 114082343
1-(morpholine-4-carbonylamino)cyclopropane-1-carboxylic acid
CID 65451097

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid (CID 114799059) is 4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)N1CCC(CCO)C1.
What is the InChIKey of 4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid?
The InChIKey is RBYNIKQVHILXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c16-6-2-10-1-5-15(9-10)12(19)14-13(11(17)18)3-7-20-8-4-13/h10,16H,1-9H2,(H,14,19)(H,17,18).
What are the key properties of 4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid?
4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 114799059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).