4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

C13H22N2O4 — CID 106499501

IUPAC4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C1CCC(CNCC2(O)CCC(C(=O)O)CC2)N1
InChIInChI=1S/C13H22N2O4/c16-11-2-1-10(15-11)7-14-8-13(19)5-3-9(4-6-13)12(17)18/h9-10,14,19H,1-8H2,(H,15,16)(H,17,18)
InChIKeyYYXKLTOEJBSUMB-UHFFFAOYSA-N
MW270.33 g/mol
LogP-0.14
Rot. Bonds5

About 4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499501) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106499501
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C1CCC(CNCC2(O)CCC(C(=O)O)CC2)N1
InChIInChI=1S/C13H22N2O4/c16-11-2-1-10(15-11)7-14-8-13(19)5-3-9(4-6-13)12(17)18/h9-10,14,19H,1-8H2,(H,15,16)(H,17,18)
InChIKeyYYXKLTOEJBSUMB-UHFFFAOYSA-N
XLogP-0.14
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]pyrrolidin-2-one
CID 107529723
2-[1-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclopropyl]acetonitrile
CID 65496483
4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499198
4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
CID 105468801
(5S)-5-[(prop-2-ynylamino)methyl]pyrrolidin-2-one
CID 166066315
3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile
CID 60727673
4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499157
5-[[(2-methyloxolan-2-yl)methylamino]methyl]pyrrolidin-2-one
CID 107529690
4-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499063
4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 106499287
5-[(pent-3-ynylamino)methyl]pyrrolidin-2-one
CID 104807003
5-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]pyrrolidin-2-one
CID 103829234

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 106499501) is 4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is O=C1CCC(CNCC2(O)CCC(C(=O)O)CC2)N1.
What is the InChIKey of 4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YYXKLTOEJBSUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c16-11-2-1-10(15-11)7-14-8-13(19)5-3-9(4-6-13)12(17)18/h9-10,14,19H,1-8H2,(H,15,16)(H,17,18).
What are the key properties of 4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of -0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).