[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate

C19H27NO4 — CID 2600429

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C19H27NO4/c1-14-6-5-8-16(12-14)23-11-10-19(22)24-13-18(21)20-17-9-4-3-7-15(17)2/h5-6,8,12,15,17H,3-4,7,9-11,13H2,1-2H3,(H,20,21)/t15-,17+/m0/s1
InChIKeyFRWRYNIQSUJPGW-DOTOQJQBSA-N
MW333.43 g/mol
LogP3.00
Rot. Bonds7

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate (PubChem CID 2600429) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
PubChem CID2600429
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C19H27NO4/c1-14-6-5-8-16(12-14)23-11-10-19(22)24-13-18(21)20-17-9-4-3-7-15(17)2/h5-6,8,12,15,17H,3-4,7,9-11,13H2,1-2H3,(H,20,21)/t15-,17+/m0/s1
InChIKeyFRWRYNIQSUJPGW-DOTOQJQBSA-N
XLogP3.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate with MolForge

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Related Compounds

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148036
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880299
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840542
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 11904739
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 6597337
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-methylphenoxy)acetamide
CID 11920025
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
N-(2-hydroxycyclohexyl)-4-(3-methylphenoxy)butanamide
CID 62365265
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 46789752
3-(3-aminophenoxy)-N-(2-methylcyclopentyl)propanamide
CID 55173195
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8527913
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583546

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate (CID 2600429) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate is Cc1cccc(OCCC(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
The InChIKey is FRWRYNIQSUJPGW-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14-6-5-8-16(12-14)23-11-10-19(22)24-13-18(21)20-17-9-4-3-7-15(17)2/h5-6,8,12,15,17H,3-4,7,9-11,13H2,1-2H3,(H,20,21)/t15-,17+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate has a molecular weight of 333.43 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate is sourced from PubChem (CID 2600429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).