cis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate

C25H33NO2 — CID 139995963

IUPACcis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@H]1c1cccc(CN(C)C(C)(C)c2ccccc2)c1
InChIInChI=1S/C25H33NO2/c1-25(2,21-13-6-5-7-14-21)26(3)18-19-11-10-12-20(17-19)22-15-8-9-16-23(22)24(27)28-4/h5-7,10-14,17,22-23H,8-9,15-16,18H2,1-4H3/t22-,23-/m0/s1
InChIKeyOZYSAZQNWMWLMB-GOTSBHOMSA-N
MW379.54 g/mol
LogP5.50
Rot. Bonds6

About cis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate

cis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 139995963) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate
PubChem CID139995963
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Namecis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@H]1c1cccc(CN(C)C(C)(C)c2ccccc2)c1
InChIInChI=1S/C25H33NO2/c1-25(2,21-13-6-5-7-14-21)26(3)18-19-11-10-12-20(17-19)22-15-8-9-16-23(22)24(27)28-4/h5-7,10-14,17,22-23H,8-9,15-16,18H2,1-4H3/t22-,23-/m0/s1
InChIKeyOZYSAZQNWMWLMB-GOTSBHOMSA-N
XLogP5.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide
CID 90904357
molecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide
CID 142142222
methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate
CID 118367920
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
methyl 2-(benzylamino)cyclohexane-1-carboxylate
CID 171324800
tert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate
CID 23535506
methyl 2-[3-[cyclohexanecarbonyl-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclobutane-1-carboxylate
CID 118367672
methyl 2-(2-fluorophenyl)cyclohexane-1-carboxylate
CID 82243393
methyl 2-cyclohexyl-2-(dibenzylamino)propanoate
CID 174673383
methyl 2-[benzyl(methyl)sulfamoyl]cyclopentane-1-carboxylate
CID 103342230
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate (CID 139995963) is cis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCCC[C@H]1c1cccc(CN(C)C(C)(C)c2ccccc2)c1.
What is the InChIKey of cis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate?
The InChIKey is OZYSAZQNWMWLMB-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H33NO2/c1-25(2,21-13-6-5-7-14-21)26(3)18-19-11-10-12-20(17-19)22-15-8-9-16-23(22)24(27)28-4/h5-7,10-14,17,22-23H,8-9,15-16,18H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of cis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate?
cis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 379.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 139995963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).