tert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate

C21H33N3O5 — CID 59923013

IUPACtert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C\CCC2CCCCc3noc(=O)n32)COC1(C)C
InChIInChI=1S/C21H33N3O5/c1-20(2,3)28-19(26)24-16(14-27-21(24,4)5)12-7-6-10-15-11-8-9-13-17-22-29-18(25)23(15)17/h7,12,15-16H,6,8-11,13-14H2,1-5H3/b12-7-/t15?,16-/m1/s1
InChIKeyHNEADHQCMIQFDC-XWXQTEEPSA-N
MW407.51 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 59923013) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate
PubChem CID59923013
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nametert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C\CCC2CCCCc3noc(=O)n32)COC1(C)C
InChIInChI=1S/C21H33N3O5/c1-20(2,3)28-19(26)24-16(14-27-21(24,4)5)12-7-6-10-15-11-8-9-13-17-22-29-18(25)23(15)17/h7,12,15-16H,6,8-11,13-14H2,1-5H3/b12-7-/t15?,16-/m1/s1
InChIKeyHNEADHQCMIQFDC-XWXQTEEPSA-N
XLogP3.81
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-2,2-dimethyl-4-[(Z)-3-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 59923010
tert-butyl 4-[(E)-3-hydroxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14660983
(Z)-6-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]hex-5-enoic acid
CID 11109786
tert-butyl (4R)-2,2-dimethyl-4-(7-trimethylsilylhept-1-en-6-ynyl)-1,3-oxazolidine-3-carboxylate
CID 91358123
tert-butyl (4S)-4-[(Z)-2-fluoroethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15319101
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
tert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118494576
(E)-3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]prop-2-enoic acid
CID 71040825
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid
CID 23500553
tert-butyl (4S)-4-but-3-enyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10923119
tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87546265
tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 11438596

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate (CID 59923013) is tert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](/C=C\CCC2CCCCc3noc(=O)n32)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is HNEADHQCMIQFDC-XWXQTEEPSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-20(2,3)28-19(26)24-16(14-27-21(24,4)5)12-7-6-10-15-11-8-9-13-17-22-29-18(25)23(15)17/h7,12,15-16H,6,8-11,13-14H2,1-5H3/b12-7-/t15?,16-/m1/s1.
What are the key properties of tert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,2-dimethyl-4-[(Z)-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)but-1-enyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59923013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).