[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate

C21H30ClNO4 — CID 7903442

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)c(C(C)C)cc1Cl
InChIInChI=1S/C21H30ClNO4/c1-13(2)16-10-17(22)15(4)9-19(16)26-12-21(25)27-11-20(24)23-18-8-6-5-7-14(18)3/h9-10,13-14,18H,5-8,11-12H2,1-4H3,(H,23,24)/t14-,18-/m1/s1
InChIKeyOSVRFFRHFSIHAC-RDTXWAMCSA-N
MW395.93 g/mol
LogP4.39
Rot. Bonds7

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 7903442) has the molecular formula C21H30ClNO4 and a molecular weight of 395.93 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID7903442
Molecular FormulaC21H30ClNO4
Molecular Weight395.93 g/mol
Exact Mass395.19
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)c(C(C)C)cc1Cl
InChIInChI=1S/C21H30ClNO4/c1-13(2)16-10-17(22)15(4)9-19(16)26-12-21(25)27-11-20(24)23-18-8-6-5-7-14(18)3/h9-10,13-14,18H,5-8,11-12H2,1-4H3,(H,23,24)/t14-,18-/m1/s1
InChIKeyOSVRFFRHFSIHAC-RDTXWAMCSA-N
XLogP4.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate with MolForge

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570406
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2435735
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2435738
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-[(2R,3R)-2-cyclopropyloxolan-3-yl]acetamide
CID 97067622
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8527913
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 99649390
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
CID 5001147
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2434553
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 16543888
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 11917022
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804101
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2605978

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate (CID 7903442) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate is Cc1cc(OCC(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)c(C(C)C)cc1Cl.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is OSVRFFRHFSIHAC-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H30ClNO4/c1-13(2)16-10-17(22)15(4)9-19(16)26-12-21(25)27-11-20(24)23-18-8-6-5-7-14(18)3/h9-10,13-14,18H,5-8,11-12H2,1-4H3,(H,23,24)/t14-,18-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 395.93 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 7903442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).