ethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid

C13H25NO4 — CID 144840106

IUPACethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC.O=C(O)C1CCN(CC2(O)CCOCC2)C1
InChIInChI=1S/C11H19NO4.C2H6/c13-10(14)9-1-4-12(7-9)8-11(15)2-5-16-6-3-11;1-2/h9,15H,1-8H2,(H,13,14);1-2H3
InChIKeyJMIXIKBMSSSMGE-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.96
Rot. Bonds3

About ethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid

ethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 144840106) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID144840106
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nameethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC.O=C(O)C1CCN(CC2(O)CCOCC2)C1
InChIInChI=1S/C11H19NO4.C2H6/c13-10(14)9-1-4-12(7-9)8-11(15)2-5-16-6-3-11;1-2/h9,15H,1-8H2,(H,13,14);1-2H3
InChIKeyJMIXIKBMSSSMGE-UHFFFAOYSA-N
XLogP0.96
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-Trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanoic acid
CID 113654691
Ethyl 1-(2-hydroxy-2-methylpropyl)pyrrolidine-3-carboxylate
CID 90801075
1-[(Tetrahydro-4-hydroxy-2h-pyran-4-yl)methyl]-3-pyrrolidinecarboxylic acid
CID 118058065
Methyl 1-((4-hydroxytetrahydro-2H-pyran-4-yl)methyl)pyrrolidine-3-carboxylate
CID 118058110
Ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate
CID 144839973
1-(Oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63031172
1-(Oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63033064
3-Methyl-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63147926
3-Ethyl-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63148688
4-Methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63721061
4-Methyl-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63721772
4-Methyl-1-(oxan-3-yl)pyrrolidine-3-carboxylic acid
CID 65063465

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of ethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid (CID 144840106) is ethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for ethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for ethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid is CC.O=C(O)C1CCN(CC2(O)CCOCC2)C1.
What is the InChIKey of ethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JMIXIKBMSSSMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4.C2H6/c13-10(14)9-1-4-12(7-9)8-11(15)2-5-16-6-3-11;1-2/h9,15H,1-8H2,(H,13,14);1-2H3.
What are the key properties of ethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid?
ethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 144840106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).