1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid

C18H23NO6 — CID 69150420

IUPAC1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC(OC(=O)c1ccccc1)OC(=O)C(N)C1(C(=O)O)CCCCC1
InChIInChI=1S/C18H23NO6/c1-12(24-15(20)13-8-4-2-5-9-13)25-16(21)14(19)18(17(22)23)10-6-3-7-11-18/h2,4-5,8-9,12,14H,3,6-7,10-11,19H2,1H3,(H,22,23)
InChIKeyFTKMNWBHHJWTMT-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.10
Rot. Bonds6

About 1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 69150420) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID69150420
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC(OC(=O)c1ccccc1)OC(=O)C(N)C1(C(=O)O)CCCCC1
InChIInChI=1S/C18H23NO6/c1-12(24-15(20)13-8-4-2-5-9-13)25-16(21)14(19)18(17(22)23)10-6-3-7-11-18/h2,4-5,8-9,12,14H,3,6-7,10-11,19H2,1H3,(H,22,23)
InChIKeyFTKMNWBHHJWTMT-UHFFFAOYSA-N
XLogP2.10
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 67294321
1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 69151717
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
1-(2-methyl-1-azaspiro[4.5]decan-1-yl)propan-2-yl benzoate
CID 134098309
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
[(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate
CID 126709602
[(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate
CID 53495956
2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid
CID 11959210
acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate
CID 66584300
1-aminopropyl benzoate;copper
CID 70588917
1-phenylmethoxyethyl benzoate
CID 147024135
1-[amino(phenylmethoxy)methyl]cyclopentane-1-carboxylic acid
CID 69222417

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 69150420) is 1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid is CC(OC(=O)c1ccccc1)OC(=O)C(N)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is FTKMNWBHHJWTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-12(24-15(20)13-8-4-2-5-9-13)25-16(21)14(19)18(17(22)23)10-6-3-7-11-18/h2,4-5,8-9,12,14H,3,6-7,10-11,19H2,1H3,(H,22,23).
What are the key properties of 1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 349.38 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69150420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).