tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C18H23NO3 — CID 117045536

IUPACtert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(c3cccc(C=O)c3)CC2C1
InChIInChI=1S/C18H23NO3/c1-17(2,3)22-16(21)19-8-7-18(10-15(18)11-19)14-6-4-5-13(9-14)12-20/h4-6,9,12,15H,7-8,10-11H2,1-3H3
InChIKeyRHMYNMGJYCHYLX-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.40
Rot. Bonds2

About tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 117045536) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID117045536
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nametert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(c3cccc(C=O)c3)CC2C1
InChIInChI=1S/C18H23NO3/c1-17(2,3)22-16(21)19-8-7-18(10-15(18)11-19)14-6-4-5-13(9-14)12-20/h4-6,9,12,15H,7-8,10-11H2,1-3H3
InChIKeyRHMYNMGJYCHYLX-UHFFFAOYSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 101159302
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 118017985
tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate
CID 140729112
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7127794
tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 76565056
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate
CID 71559736
tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730454
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 117045536) is tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(c3cccc(C=O)c3)CC2C1.
What is the InChIKey of tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is RHMYNMGJYCHYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-17(2,3)22-16(21)19-8-7-18(10-15(18)11-19)14-6-4-5-13(9-14)12-20/h4-6,9,12,15H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 117045536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).