(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate

C18H27N2O3+ — CID 2853381

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate
SMILESCC1CCC(C(C)C)C(OC(=O)C[n+]2cccc(C(N)=O)c2)C1
InChIInChI=1S/C18H26N2O3/c1-12(2)15-7-6-13(3)9-16(15)23-17(21)11-20-8-4-5-14(10-20)18(19)22/h4-5,8,10,12-13,15-16H,6-7,9,11H2,1-3H3,(H-,19,22)/p+1
InChIKeyOYBMWAADGKMVPE-UHFFFAOYSA-O
MW319.43 g/mol
LogP2.08
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate (PubChem CID 2853381) has the molecular formula C18H27N2O3+ and a molecular weight of 319.43 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate
PubChem CID2853381
Molecular FormulaC18H27N2O3+
Molecular Weight319.43 g/mol
Exact Mass319.20
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate
SMILESCC1CCC(C(C)C)C(OC(=O)C[n+]2cccc(C(N)=O)c2)C1
InChIInChI=1S/C18H26N2O3/c1-12(2)15-7-6-13(3)9-16(15)23-17(21)11-20-8-4-5-14(10-20)18(19)22/h4-5,8,10,12-13,15-16H,6-7,9,11H2,1-3H3,(H-,19,22)/p+1
InChIKeyOYBMWAADGKMVPE-UHFFFAOYSA-O
XLogP2.08
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate
CID 58592321
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
CID 61308508
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
CID 23851641

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate (CID 2853381) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate is CC1CCC(C(C)C)C(OC(=O)C[n+]2cccc(C(N)=O)c2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate?
The InChIKey is OYBMWAADGKMVPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N2O3/c1-12(2)15-7-6-13(3)9-16(15)23-17(21)11-20-8-4-5-14(10-20)18(19)22/h4-5,8,10,12-13,15-16H,6-7,9,11H2,1-3H3,(H-,19,22)/p+1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate has a molecular weight of 319.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate is sourced from PubChem (CID 2853381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).