tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C33H50FN5O5 — CID 162016448

IUPACtert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=N2)cc1F
InChIInChI=1S/C33H50FN5O5/c1-8-9-10-11-12-13-14-16-23-18-19-24(21-25(23)34)28-35-26(22-42-38-28)27-17-15-20-39(27)29(36-30(40)43-32(2,3)4)37-31(41)44-33(5,6)7/h18-19,21,27H,8-17,20,22H2,1-7H3,(H,36,37,40,41)/t27-/m0/s1
InChIKeyYUEADRUDZJBPLJ-MHZLTWQESA-N
MW615.79 g/mol
LogP7.53
Rot. Bonds10

About tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 162016448) has the molecular formula C33H50FN5O5 and a molecular weight of 615.79 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID162016448
Molecular FormulaC33H50FN5O5
Molecular Weight615.79 g/mol
Exact Mass615.38
IUPAC Nametert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=N2)cc1F
InChIInChI=1S/C33H50FN5O5/c1-8-9-10-11-12-13-14-16-23-18-19-24(21-25(23)34)28-35-26(22-42-38-28)27-17-15-20-39(27)29(36-30(40)43-32(2,3)4)37-31(41)44-33(5,6)7/h18-19,21,27H,8-17,20,22H2,1-7H3,(H,36,37,40,41)/t27-/m0/s1
InChIKeyYUEADRUDZJBPLJ-MHZLTWQESA-N
XLogP7.53
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (NZ)-N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 155618884
tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
CID 155618889
(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 155618890
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
tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 154660867
(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 160673987
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 162016448) is tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=N2)cc1F.
What is the InChIKey of tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is YUEADRUDZJBPLJ-MHZLTWQESA-N. The full InChI is InChI=1S/C33H50FN5O5/c1-8-9-10-11-12-13-14-16-23-18-19-24(21-25(23)34)28-35-26(22-42-38-28)27-17-15-20-39(27)29(36-30(40)43-32(2,3)4)37-31(41)44-33(5,6)7/h18-19,21,27H,8-17,20,22H2,1-7H3,(H,36,37,40,41)/t27-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 615.79 g/mol, XLogP of 7.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 162016448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).