tert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate

C28H37NO2 — CID 25231587

IUPACtert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1CCCC/C=C\[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO2/c1-22(24-17-11-8-12-18-24)29(21-23-15-9-7-10-16-23)26-20-14-6-5-13-19-25(26)27(30)31-28(2,3)4/h7-13,15-19,22,25-26H,5-6,14,20-21H2,1-4H3/b19-13-/t22-,25+,26-/m1/s1
InChIKeyOMUDCLIXSOCEAP-JZQTURKBSA-N
MW419.61 g/mol
LogP6.71
Rot. Bonds6

About tert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate

tert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate (PubChem CID 25231587) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is tert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate
PubChem CID25231587
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Nametert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1CCCC/C=C\[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO2/c1-22(24-17-11-8-12-18-24)29(21-23-15-9-7-10-16-23)26-20-14-6-5-13-19-25(26)27(30)31-28(2,3)4/h7-13,15-19,22,25-26H,5-6,14,20-21H2,1-4H3/b19-13-/t22-,25+,26-/m1/s1
InChIKeyOMUDCLIXSOCEAP-JZQTURKBSA-N
XLogP6.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(+/-)-threo-N-(2-Phenylethyl)methylphenidate
CID 52943716
(+/-)-threo-N-(6-Phenylhexyl)methylphenidate
CID 52945263
(+/-)-threo-N-(4-Phenylbutyl)methylphenidate
CID 52946144
(+/-)-threo-N-Allylmethylphenidate
CID 52947332
N-Benzylmethylphenidate
CID 52948224
(+/-)-threo-N-(3-Phenylpropyl)methylphenidate
CID 52948633
(+/-)-threo-N-(5-Phenylpentyl)methylphenidate
CID 52943691
1-Ethyl-4-phenyl-1,2,3,6-tetrahydro-pyridine-3-carboxylic acid nonyl ester
CID 10522336
1-Ethyl-4-phenyl-1,2,3,6-tetrahydro-pyridine-3-carboxylic acid decyl ester
CID 10547222
3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
CID 14182339
Butaverine
CID 189889
Methyl 1-benzyl-3-phenylaziridine-2-carboxylate
CID 15749601

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate?
The IUPAC name of tert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate (CID 25231587) is tert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1CCCC/C=C\[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate?
The InChIKey is OMUDCLIXSOCEAP-JZQTURKBSA-N. The full InChI is InChI=1S/C28H37NO2/c1-22(24-17-11-8-12-18-24)29(21-23-15-9-7-10-16-23)26-20-14-6-5-13-19-25(26)27(30)31-28(2,3)4/h7-13,15-19,22,25-26H,5-6,14,20-21H2,1-4H3/b19-13-/t22-,25+,26-/m1/s1.
What are the key properties of tert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate?
tert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate has a molecular weight of 419.61 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate is sourced from PubChem (CID 25231587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).