trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate

C17H25NO2 — CID 11109723

IUPACtrans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@@H]1N[C@@H](C)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-3-20-17(19)15-11-7-8-12-16(15)18-13(2)14-9-5-4-6-10-14/h4-6,9-10,13,15-16,18H,3,7-8,11-12H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyLMASLKDDKPUJIF-BPUTZDHNSA-N
MW275.39 g/mol
LogP3.46
Rot. Bonds5

About trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate

trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate (PubChem CID 11109723) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate
PubChem CID11109723
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nametrans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@@H]1N[C@@H](C)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-3-20-17(19)15-11-7-8-12-16(15)18-13(2)14-9-5-4-6-10-14/h4-6,9-10,13,15-16,18H,3,7-8,11-12H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyLMASLKDDKPUJIF-BPUTZDHNSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate (CID 11109723) is trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate is CCOC(=O)[C@H]1CCCC[C@@H]1N[C@@H](C)c1ccccc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate?
The InChIKey is LMASLKDDKPUJIF-BPUTZDHNSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-20-17(19)15-11-7-8-12-16(15)18-13(2)14-9-5-4-6-10-14/h4-6,9-10,13,15-16,18H,3,7-8,11-12H2,1-2H3/t13-,15-,16-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate?
trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 11109723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).