[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate

C18H24ClNO4 — CID 8865726

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO4/c1-12-5-3-4-6-16(12)20-17(21)11-23-18(22)13(2)24-15-9-7-14(19)8-10-15/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,20,21)/t12-,13-,16+/m1/s1
InChIKeyROEBBZSXTLQSGJ-IOASZLSFSA-N
MW353.85 g/mol
LogP3.35
Rot. Bonds6

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate (PubChem CID 8865726) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
PubChem CID8865726
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO4/c1-12-5-3-4-6-16(12)20-17(21)11-23-18(22)13(2)24-15-9-7-14(19)8-10-15/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,20,21)/t12-,13-,16+/m1/s1
InChIKeyROEBBZSXTLQSGJ-IOASZLSFSA-N
XLogP3.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate with MolForge

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8867507
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867384
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563605
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 11934055
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841795
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603433
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589310
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2551173
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 42967430
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 4779643
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874174
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate (CID 8865726) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate is C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate?
The InChIKey is ROEBBZSXTLQSGJ-IOASZLSFSA-N. The full InChI is InChI=1S/C18H24ClNO4/c1-12-5-3-4-6-16(12)20-17(21)11-23-18(22)13(2)24-15-9-7-14(19)8-10-15/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,20,21)/t12-,13-,16+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate has a molecular weight of 353.85 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 8865726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).