tert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C29H31BrN2O5 — CID 154723600

IUPACtert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOc1ccc(N2C(=O)/C(=C(\C#CBr)c3ccccc3)[C@H]2C2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H31BrN2O5/c1-28(2,3)37-27(34)32-23(18-36-29(32,4)5)25-24(22(16-17-30)19-10-8-7-9-11-19)26(33)31(25)20-12-14-21(35-6)15-13-20/h7-15,23,25H,18H2,1-6H3/b24-22+/t23?,25-/m1/s1
InChIKeyBRRAPGWYLISGTB-WACUZEPWSA-N
MW567.48 g/mol
LogP5.59
Rot. Bonds4

About tert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 154723600) has the molecular formula C29H31BrN2O5 and a molecular weight of 567.48 g/mol. Its IUPAC name is tert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID154723600
Molecular FormulaC29H31BrN2O5
Molecular Weight567.48 g/mol
Exact Mass566.14
IUPAC Nametert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOc1ccc(N2C(=O)/C(=C(\C#CBr)c3ccccc3)[C@H]2C2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H31BrN2O5/c1-28(2,3)37-27(34)32-23(18-36-29(32,4)5)25-24(22(16-17-30)19-10-8-7-9-11-19)26(33)31(25)20-12-14-21(35-6)15-13-20/h7-15,23,25H,18H2,1-6H3/b24-22+/t23?,25-/m1/s1
InChIKeyBRRAPGWYLISGTB-WACUZEPWSA-N
XLogP5.59
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.48
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one
CID 177464762
tert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11024112
tert-butyl (4R)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15675076
tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11537798
tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100980623
tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate
CID 11042946
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841
tert-butyl (4R)-2,2-dimethyl-4-(4-phenylmethoxybenzoyl)-1,3-oxazolidine-3-carboxylate
CID 11101682
tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11567970
4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid
CID 67151557

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 154723600) is tert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COc1ccc(N2C(=O)/C(=C(\C#CBr)c3ccccc3)[C@H]2C2COC(C)(C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is BRRAPGWYLISGTB-WACUZEPWSA-N. The full InChI is InChI=1S/C29H31BrN2O5/c1-28(2,3)37-27(34)32-23(18-36-29(32,4)5)25-24(22(16-17-30)19-10-8-7-9-11-19)26(33)31(25)20-12-14-21(35-6)15-13-20/h7-15,23,25H,18H2,1-6H3/b24-22+/t23?,25-/m1/s1.
What are the key properties of tert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 567.48 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 154723600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).