[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate

C19H27NO5 — CID 11917580

IUPAC[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
SMILESCOc1ccc(OCC(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C19H27NO5/c1-13-5-4-6-17(14(13)2)20-18(21)11-25-19(22)12-24-16-9-7-15(23-3)8-10-16/h7-10,13-14,17H,4-6,11-12H2,1-3H3,(H,20,21)/t13-,14+,17-/m0/s1
InChIKeyYNCXHTUWOKGKTM-VBQJREDUSA-N
MW349.43 g/mol
LogP2.56
Rot. Bonds7

About [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate (PubChem CID 11917580) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
PubChem CID11917580
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
SMILESCOc1ccc(OCC(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C19H27NO5/c1-13-5-4-6-17(14(13)2)20-18(21)11-25-19(22)12-24-16-9-7-15(23-3)8-10-16/h7-10,13-14,17H,4-6,11-12H2,1-3H3,(H,20,21)/t13-,14+,17-/m0/s1
InChIKeyYNCXHTUWOKGKTM-VBQJREDUSA-N
XLogP2.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate with MolForge

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Related Compounds

[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 11904737
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 11939223
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 11917530
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 11925847
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 11904454
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7439993
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 6597337
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 11904739
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 42962813
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 11946451
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7377024
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2434553

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate (CID 11917580) is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate.
What is the SMILES notation for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The canonical SMILES for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate is COc1ccc(OCC(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc1.
What is the InChIKey of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The InChIKey is YNCXHTUWOKGKTM-VBQJREDUSA-N. The full InChI is InChI=1S/C19H27NO5/c1-13-5-4-6-17(14(13)2)20-18(21)11-25-19(22)12-24-16-9-7-15(23-3)8-10-16/h7-10,13-14,17H,4-6,11-12H2,1-3H3,(H,20,21)/t13-,14+,17-/m0/s1.
What are the key properties of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate has a molecular weight of 349.43 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate is sourced from PubChem (CID 11917580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).