4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid

C15H28N2O3 — CID 106499295

IUPAC4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC(CN1CCCC1)NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H28N2O3/c1-12(10-17-8-2-3-9-17)16-11-15(20)6-4-13(5-7-15)14(18)19/h12-13,16,20H,2-11H2,1H3,(H,18,19)
InChIKeyNGOFNUJALFZHIB-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.07
Rot. Bonds6

About 4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499295) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID106499295
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC(CN1CCCC1)NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H28N2O3/c1-12(10-17-8-2-3-9-17)16-11-15(20)6-4-13(5-7-15)14(18)19/h12-13,16,20H,2-11H2,1H3,(H,18,19)
InChIKeyNGOFNUJALFZHIB-UHFFFAOYSA-N
XLogP1.07
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499668
4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106498919
4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499519
4-hydroxy-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 106499741
4-[[[1-(diethylamino)-1-oxopropan-2-yl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499719
4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499264
1-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperidine-4-carboxylic acid
CID 121494294
4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499674
4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106499699
4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 106499600
4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
CID 105468801
N-cyclopentyl-2-(1-pyrrolidin-1-ylpropan-2-ylamino)acetamide
CID 54952745

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid (CID 106499295) is 4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid is CC(CN1CCCC1)NCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NGOFNUJALFZHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-12(10-17-8-2-3-9-17)16-11-15(20)6-4-13(5-7-15)14(18)19/h12-13,16,20H,2-11H2,1H3,(H,18,19).
What are the key properties of 4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).