tert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate

C28H45N3O3 — CID 170522304

IUPACtert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate
SMILESCCCCCCCCCCc1ccc(-c2noc(C[C@@H](NC(=O)OC(C)(C)C)C(C)C)n2)cc1
InChIInChI=1S/C28H45N3O3/c1-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)26-30-25(34-31-26)20-24(21(2)3)29-27(32)33-28(4,5)6/h16-19,21,24H,7-15,20H2,1-6H3,(H,29,32)/t24-/m1/s1
InChIKeyBOCOAMHFRRSUHT-XMMPIXPASA-N
MW471.69 g/mol
LogP7.51
Rot. Bonds14

About tert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate (PubChem CID 170522304) has the molecular formula C28H45N3O3 and a molecular weight of 471.69 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate
PubChem CID170522304
Molecular FormulaC28H45N3O3
Molecular Weight471.69 g/mol
Exact Mass471.35
IUPAC Nametert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate
SMILESCCCCCCCCCCc1ccc(-c2noc(C[C@@H](NC(=O)OC(C)(C)C)C(C)C)n2)cc1
InChIInChI=1S/C28H45N3O3/c1-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)26-30-25(34-31-26)20-24(21(2)3)29-27(32)33-28(4,5)6/h16-19,21,24H,7-15,20H2,1-6H3,(H,29,32)/t24-/m1/s1
InChIKeyBOCOAMHFRRSUHT-XMMPIXPASA-N
XLogP7.51
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate
CID 170522309
tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate
CID 170422176
(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 170355390
[(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 170355423
(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide
CID 170355360
tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate
CID 118264665
tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 154660982
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
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 175499157
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 N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 171336753
tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate
CID 154660843

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate (CID 170522304) is tert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate is CCCCCCCCCCc1ccc(-c2noc(C[C@@H](NC(=O)OC(C)(C)C)C(C)C)n2)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate?
The InChIKey is BOCOAMHFRRSUHT-XMMPIXPASA-N. The full InChI is InChI=1S/C28H45N3O3/c1-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)26-30-25(34-31-26)20-24(21(2)3)29-27(32)33-28(4,5)6/h16-19,21,24H,7-15,20H2,1-6H3,(H,29,32)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate has a molecular weight of 471.69 g/mol, XLogP of 7.51, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 170522304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).