[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C22H28N2O5 — CID 7654783

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccccc1C(=O)OCC(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C22H28N2O5/c1-14-8-4-6-10-19(14)23-21(25)13-28-22(26)17-9-5-7-11-20(17)27-12-18-15(2)24-29-16(18)3/h5,7,9,11,14,19H,4,6,8,10,12-13H2,1-3H3,(H,23,25)/t14-,19+/m1/s1
InChIKeyNXSONHPIPZKGBK-KUHUBIRLSA-N
MW400.48 g/mol
LogP3.72
Rot. Bonds7

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 7654783) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID7654783
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccccc1C(=O)OCC(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C22H28N2O5/c1-14-8-4-6-10-19(14)23-21(25)13-28-22(26)17-9-5-7-11-20(17)27-12-18-15(2)24-29-16(18)3/h5,7,9,11,14,19H,4,6,8,10,12-13H2,1-3H3,(H,23,25)/t14-,19+/m1/s1
InChIKeyNXSONHPIPZKGBK-KUHUBIRLSA-N
XLogP3.72
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7654844
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 16513054
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2457673
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7654825
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 30471712
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31750999
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 46812649
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407623
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724731
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428741
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428743
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 11932579

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 7654783) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccccc1C(=O)OCC(=O)N[C@H]1CCCC[C@H]1C.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is NXSONHPIPZKGBK-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14-8-4-6-10-19(14)23-21(25)13-28-22(26)17-9-5-7-11-20(17)27-12-18-15(2)24-29-16(18)3/h5,7,9,11,14,19H,4,6,8,10,12-13H2,1-3H3,(H,23,25)/t14-,19+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 400.48 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 7654783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).