tert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate

C27H35NO2 — CID 102234824

IUPACtert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CCC=CC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35NO2/c1-21(23-16-10-6-11-17-23)28(20-22-14-8-5-9-15-22)25-19-13-7-12-18-24(25)26(29)30-27(2,3)4/h5-12,14-17,21,24-25H,13,18-20H2,1-4H3/t21-,24-,25-/m0/s1
InChIKeyFENQWKOHLMSTLK-TUSQITKMSA-N
MW405.58 g/mol
LogP6.32
Rot. Bonds6

About tert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate

tert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate (PubChem CID 102234824) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is tert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate
PubChem CID102234824
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Nametert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CCC=CC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35NO2/c1-21(23-16-10-6-11-17-23)28(20-22-14-8-5-9-15-22)25-19-13-7-12-18-24(25)26(29)30-27(2,3)4/h5-12,14-17,21,24-25H,13,18-20H2,1-4H3/t21-,24-,25-/m0/s1
InChIKeyFENQWKOHLMSTLK-TUSQITKMSA-N
XLogP6.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate?
The IUPAC name of tert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate (CID 102234824) is tert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CCC=CC[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate?
The InChIKey is FENQWKOHLMSTLK-TUSQITKMSA-N. The full InChI is InChI=1S/C27H35NO2/c1-21(23-16-10-6-11-17-23)28(20-22-14-8-5-9-15-22)25-19-13-7-12-18-24(25)26(29)30-27(2,3)4/h5-12,14-17,21,24-25H,13,18-20H2,1-4H3/t21-,24-,25-/m0/s1.
What are the key properties of tert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate?
tert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate has a molecular weight of 405.58 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate is sourced from PubChem (CID 102234824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).