methyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate

C27H35NO2 — CID 10525343

IUPACmethyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)/N=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C27H35NO2/c1-20-15-16-24(27(2,3)23-13-9-6-10-14-23)22(17-20)19-28-25(26(29)30-4)18-21-11-7-5-8-12-21/h5-14,19-20,22,24-25H,15-18H2,1-4H3/b28-19+/t20-,22+,24-,25-/m1/s1
InChIKeyFBMLELXZQNKBMA-IJKJEAOJSA-N
MW405.58 g/mol
LogP5.87
Rot. Bonds7

About methyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate

methyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate (PubChem CID 10525343) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is methyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate
PubChem CID10525343
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Namemethyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)/N=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C27H35NO2/c1-20-15-16-24(27(2,3)23-13-9-6-10-14-23)22(17-20)19-28-25(26(29)30-4)18-21-11-7-5-8-12-21/h5-14,19-20,22,24-25H,15-18H2,1-4H3/b28-19+/t20-,22+,24-,25-/m1/s1
InChIKeyFBMLELXZQNKBMA-IJKJEAOJSA-N
XLogP5.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate (CID 10525343) is methyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)/N=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate?
The InChIKey is FBMLELXZQNKBMA-IJKJEAOJSA-N. The full InChI is InChI=1S/C27H35NO2/c1-20-15-16-24(27(2,3)23-13-9-6-10-14-23)22(17-20)19-28-25(26(29)30-4)18-21-11-7-5-8-12-21/h5-14,19-20,22,24-25H,15-18H2,1-4H3/b28-19+/t20-,22+,24-,25-/m1/s1.
What are the key properties of methyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate?
methyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate has a molecular weight of 405.58 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate is sourced from PubChem (CID 10525343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).