methyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate

C26H35NO3 — CID 57063203

IUPACmethyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate
SMILESCOC(=O)CC[C@@H]1C[C@@H](Cc2ccc(OC)cc2)CC[C@@H]1N[C@@H](C)c1ccccc1
InChIInChI=1S/C26H35NO3/c1-19(22-7-5-4-6-8-22)27-25-15-11-21(18-23(25)12-16-26(28)30-3)17-20-9-13-24(29-2)14-10-20/h4-10,13-14,19,21,23,25,27H,11-12,15-18H2,1-3H3/t19-,21+,23+,25-/m0/s1
InChIKeyVNTZBTJLZZDKNM-VUHNXCBZSA-N
MW409.57 g/mol
LogP5.33
Rot. Bonds9

About methyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate

methyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate (PubChem CID 57063203) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is methyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate
PubChem CID57063203
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Namemethyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate
SMILESCOC(=O)CC[C@@H]1C[C@@H](Cc2ccc(OC)cc2)CC[C@@H]1N[C@@H](C)c1ccccc1
InChIInChI=1S/C26H35NO3/c1-19(22-7-5-4-6-8-22)27-25-15-11-21(18-23(25)12-16-26(28)30-3)17-20-9-13-24(29-2)14-10-20/h4-10,13-14,19,21,23,25,27H,11-12,15-18H2,1-3H3/t19-,21+,23+,25-/m0/s1
InChIKeyVNTZBTJLZZDKNM-VUHNXCBZSA-N
XLogP5.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate with MolForge

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Related Compounds

3-[(3R)-3-[[(1S)-1-phenylethyl]amino]piperidin-4-yl]propanoic acid
CID 134420583
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
3-[1-(4-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066346
methyl 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]propanoate
CID 83983363
N-[cyclopropyl(phenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 46539903
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
N-[cyclopentyl(phenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 2964253
4-benzyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 121318821
cis-(1S,2R)-2-[[(1R)-1-phenylethyl]amino]cyclobutan-1-ol
CID 10609367
1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 51361840
methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate
CID 166613684
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,4-dimethylcyclohexan-1-amine
CID 81370541

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate?
The IUPAC name of methyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate (CID 57063203) is methyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate is COC(=O)CC[C@@H]1C[C@@H](Cc2ccc(OC)cc2)CC[C@@H]1N[C@@H](C)c1ccccc1.
What is the InChIKey of methyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate?
The InChIKey is VNTZBTJLZZDKNM-VUHNXCBZSA-N. The full InChI is InChI=1S/C26H35NO3/c1-19(22-7-5-4-6-8-22)27-25-15-11-21(18-23(25)12-16-26(28)30-3)17-20-9-13-24(29-2)14-10-20/h4-10,13-14,19,21,23,25,27H,11-12,15-18H2,1-3H3/t19-,21+,23+,25-/m0/s1.
What are the key properties of methyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate?
methyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate has a molecular weight of 409.57 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2S,5S)-5-[(4-methoxyphenyl)methyl]-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]propanoate is sourced from PubChem (CID 57063203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).