trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate

C26H35NO2 — CID 10430692

IUPACtrans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1CCCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C26H35NO2/c1-20(22-15-9-6-10-16-22)27(19-21-13-7-5-8-14-21)24-18-12-11-17-23(24)25(28)29-26(2,3)4/h5-10,13-16,20,23-24H,11-12,17-19H2,1-4H3/t20-,23-,24-/m1/s1
InChIKeyCKFKILXJJVTXDJ-AGILITTLSA-N
MW393.57 g/mol
LogP6.15
Rot. Bonds6

About trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate

trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate (PubChem CID 10430692) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate
PubChem CID10430692
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Nametrans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1CCCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C26H35NO2/c1-20(22-15-9-6-10-16-22)27(19-21-13-7-5-8-14-21)24-18-12-11-17-23(24)25(28)29-26(2,3)4/h5-10,13-16,20,23-24H,11-12,17-19H2,1-4H3/t20-,23-,24-/m1/s1
InChIKeyCKFKILXJJVTXDJ-AGILITTLSA-N
XLogP6.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

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cis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate
CID 118729887

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate (CID 10430692) is trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1CCCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate?
The InChIKey is CKFKILXJJVTXDJ-AGILITTLSA-N. The full InChI is InChI=1S/C26H35NO2/c1-20(22-15-9-6-10-16-22)27(19-21-13-7-5-8-14-21)24-18-12-11-17-23(24)25(28)29-26(2,3)4/h5-10,13-16,20,23-24H,11-12,17-19H2,1-4H3/t20-,23-,24-/m1/s1.
What are the key properties of trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate?
trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate has a molecular weight of 393.57 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 10430692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).