4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C17H31NO3 — CID 106498797

IUPAC4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)CN(CC1(O)CCC(C(=O)O)CC1)C1CCCC1
InChIInChI=1S/C17H31NO3/c1-13(2)11-18(15-5-3-4-6-15)12-17(21)9-7-14(8-10-17)16(19)20/h13-15,21H,3-12H2,1-2H3,(H,19,20)
InChIKeyKNJVJCCRGUDUKG-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.89
Rot. Bonds6

About 4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106498797) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106498797
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)CN(CC1(O)CCC(C(=O)O)CC1)C1CCCC1
InChIInChI=1S/C17H31NO3/c1-13(2)11-18(15-5-3-4-6-15)12-17(21)9-7-14(8-10-17)16(19)20/h13-15,21H,3-12H2,1-2H3,(H,19,20)
InChIKeyKNJVJCCRGUDUKG-UHFFFAOYSA-N
XLogP2.89
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-Hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498480
4-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498646
4-Hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498647
4-Hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498648
4-Hydroxy-4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498760
4-[[2,2-Difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498860
4-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 113841848
4-Hydroxy-4-[(propan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 84681149
4-[(Tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 84692821
4-Hydroxy-4-(methylaminomethyl)cyclohexane-1-carboxylic acid
CID 105442585
4-[(Dimethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 105453591
4-(Ethylaminomethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 105453592

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106498797) is 4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is CC(C)CN(CC1(O)CCC(C(=O)O)CC1)C1CCCC1.
What is the InChIKey of 4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is KNJVJCCRGUDUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-13(2)11-18(15-5-3-4-6-15)12-17(21)9-7-14(8-10-17)16(19)20/h13-15,21H,3-12H2,1-2H3,(H,19,20).
What are the key properties of 4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).