4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid

C12H22N2O4 — CID 106499287

IUPAC4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCNC(=O)CCNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-13-10(15)4-7-14-8-12(18)5-2-9(3-6-12)11(16)17/h9,14,18H,2-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyIQHHMXDQHNRKQN-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.28
Rot. Bonds6

About 4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499287) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106499287
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCNC(=O)CCNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-13-10(15)4-7-14-8-12(18)5-2-9(3-6-12)11(16)17/h9,14,18H,2-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyIQHHMXDQHNRKQN-UHFFFAOYSA-N
XLogP-0.28
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohexane-1-carboxylate
CID 84471232
4-Hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499399
4-[(2,2-Difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499657
4-Hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499697
4-Hydroxy-4-[(5,5,5-trifluoropentylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499700
4-Hydroxy-4-[(2,2,2-trifluoroacetamido)methyl]cyclohexane-1-carboxylic acid
CID 165912098
4-Hydroxy-4-(piperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 54557086
4-[[3-(Methylamino)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63782655
4-[[3-Oxo-3-(propylamino)propyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63783166
4-[(3-Amino-3-oxopropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784496
4-[[3-(Dimethylamino)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63784876
6-[(1-Hydroxy-4-methylcyclohexyl)methylamino]-6-oxohexanoic acid
CID 65116880

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 106499287) is 4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid is CNC(=O)CCNCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IQHHMXDQHNRKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-13-10(15)4-7-14-8-12(18)5-2-9(3-6-12)11(16)17/h9,14,18H,2-8H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of -0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).