tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate

C27H41N3O3 — CID 161393484

IUPACtert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3C(=O)OC(C)(C)C)=N2)cc1C
InChIInChI=1S/C27H41N3O3/c1-6-7-8-9-10-11-13-21-15-16-22(18-20(21)2)25-28-23(19-32-29-25)24-14-12-17-30(24)26(31)33-27(3,4)5/h15-16,18,24H,6-14,17,19H2,1-5H3/t24-/m0/s1
InChIKeyVTHHWCKDNRCNFH-DEOSSOPVSA-N
MW455.64 g/mol
LogP6.43
Rot. Bonds9

About tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate (PubChem CID 161393484) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
PubChem CID161393484
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Nametert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3C(=O)OC(C)(C)C)=N2)cc1C
InChIInChI=1S/C27H41N3O3/c1-6-7-8-9-10-11-13-21-15-16-22(18-20(21)2)25-28-23(19-32-29-25)24-14-12-17-30(24)26(31)33-27(3,4)5/h15-16,18,24H,6-14,17,19H2,1-5H3/t24-/m0/s1
InChIKeyVTHHWCKDNRCNFH-DEOSSOPVSA-N
XLogP6.43
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
CID 131981319
tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
CID 155618889
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate
CID 171932952
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate
CID 137255762
3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine
CID 158284586
tert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 161385953
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,3-oxazolidin-2-one
CID 101127819
(4S)-4-benzyl-5,5-dimethyl-3-[(5R)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,3-oxazolidin-2-one
CID 101131756
(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 161717835

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate (CID 161393484) is tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate is CCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3C(=O)OC(C)(C)C)=N2)cc1C.
What is the InChIKey of tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is VTHHWCKDNRCNFH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-6-7-8-9-10-11-13-21-15-16-22(18-20(21)2)25-28-23(19-32-29-25)24-14-12-17-30(24)26(31)33-27(3,4)5/h15-16,18,24H,6-14,17,19H2,1-5H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 455.64 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 161393484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).