tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate

C29H45N3O3 — CID 154660843

IUPACtert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate
SMILESCCCCCCCCCCc1ccc(-c2noc(C3CCCCN(C(=O)OC(C)(C)C)C3)n2)cc1
InChIInChI=1S/C29H45N3O3/c1-5-6-7-8-9-10-11-12-15-23-17-19-24(20-18-23)26-30-27(35-31-26)25-16-13-14-21-32(22-25)28(33)34-29(2,3)4/h17-20,25H,5-16,21-22H2,1-4H3
InChIKeyPSVHNEMFVQRNAG-UHFFFAOYSA-N
MW483.70 g/mol
LogP7.92
Rot. Bonds11

About tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate

tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate (PubChem CID 154660843) has the molecular formula C29H45N3O3 and a molecular weight of 483.70 g/mol. Its IUPAC name is tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate
PubChem CID154660843
Molecular FormulaC29H45N3O3
Molecular Weight483.70 g/mol
Exact Mass483.35
IUPAC Nametert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate
SMILESCCCCCCCCCCc1ccc(-c2noc(C3CCCCN(C(=O)OC(C)(C)C)C3)n2)cc1
InChIInChI=1S/C29H45N3O3/c1-5-6-7-8-9-10-11-12-15-23-17-19-24(20-18-23)26-30-27(35-31-26)25-16-13-14-21-32(22-25)28(33)34-29(2,3)4/h17-20,25H,5-16,21-22H2,1-4H3
InChIKeyPSVHNEMFVQRNAG-UHFFFAOYSA-N
XLogP7.92
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 154660982
tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618481
tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate
CID 118264665
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
CID 136655962
tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 24803442
tert-butyl 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618445
tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 140681248
1-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]heptan-1-one
CID 7351261
tert-butyl 3-[3-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618105
tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid
CID 118255418
[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone
CID 7288453

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate (CID 154660843) is tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate is CCCCCCCCCCc1ccc(-c2noc(C3CCCCN(C(=O)OC(C)(C)C)C3)n2)cc1.
What is the InChIKey of tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate?
The InChIKey is PSVHNEMFVQRNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O3/c1-5-6-7-8-9-10-11-12-15-23-17-19-24(20-18-23)26-30-27(35-31-26)25-16-13-14-21-32(22-25)28(33)34-29(2,3)4/h17-20,25H,5-16,21-22H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate?
tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate has a molecular weight of 483.70 g/mol, XLogP of 7.92, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate is sourced from PubChem (CID 154660843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).