butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate

C20H28N2O2 — CID 175794942

IUPACbutyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate
SMILESCCCCOC(=O)N1CC2C=CC(C1)N2C(C)(C)c1ccccc1
InChIInChI=1S/C20H28N2O2/c1-4-5-13-24-19(23)21-14-17-11-12-18(15-21)22(17)20(2,3)16-9-7-6-8-10-16/h6-12,17-18H,4-5,13-15H2,1-3H3
InChIKeyRNHKYAPIJVTINH-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.78
Rot. Bonds5

About butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate

butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate (PubChem CID 175794942) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate.

Molecular Properties

Compound Namebutyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate
PubChem CID175794942
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Namebutyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate
SMILESCCCCOC(=O)N1CC2C=CC(C1)N2C(C)(C)c1ccccc1
InChIInChI=1S/C20H28N2O2/c1-4-5-13-24-19(23)21-14-17-11-12-18(15-21)22(17)20(2,3)16-9-7-6-8-10-16/h6-12,17-18H,4-5,13-15H2,1-3H3
InChIKeyRNHKYAPIJVTINH-UHFFFAOYSA-N
XLogP3.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-amino-3-phenylpiperidine-1-carboxylate
CID 155601155
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate
CID 175808036
butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate
CID 70214164
butyl 3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate
CID 70214162
butyl 3-phenylpiperazine-1-carboxylate
CID 82246377
butyl 3-carboxyoxyazetidine-1-carboxylate
CID 91094866
butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 175819406
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate
CID 57299169

Frequently Asked Questions

What is the IUPAC name of butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate?
The IUPAC name of butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate (CID 175794942) is butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate.
What is the SMILES notation for butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate?
The canonical SMILES for butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate is CCCCOC(=O)N1CC2C=CC(C1)N2C(C)(C)c1ccccc1.
What is the InChIKey of butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate?
The InChIKey is RNHKYAPIJVTINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-4-5-13-24-19(23)21-14-17-11-12-18(15-21)22(17)20(2,3)16-9-7-6-8-10-16/h6-12,17-18H,4-5,13-15H2,1-3H3.
What are the key properties of butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate?
butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate has a molecular weight of 328.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate is sourced from PubChem (CID 175794942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).