(4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate

C35H62N2O7Si3 — CID 57282690

IUPAC(4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
SMILESCC(C=C(O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H62N2O7Si3/c1-24(30-29(25(2)43-46(14,15)34(6,7)8)31(38)36(30)45(12,13)33(3,4)5)22-28(44-47(16,17)35(9,10)11)32(39)42-23-26-18-20-27(21-19-26)37(40)41/h18-22,24-25,29-30H,23H2,1-17H3/t24?,25-,29+,30+/m1/s1
InChIKeyLNZQHDQQGZQWFH-YTUAUMHESA-N
MW707.15 g/mol
LogP9.42
Rot. Bonds12

About (4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate

(4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate (PubChem CID 57282690) has the molecular formula C35H62N2O7Si3 and a molecular weight of 707.15 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
PubChem CID57282690
Molecular FormulaC35H62N2O7Si3
Molecular Weight707.15 g/mol
Exact Mass706.39
IUPAC Name(4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
SMILESCC(C=C(O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H62N2O7Si3/c1-24(30-29(25(2)43-46(14,15)34(6,7)8)31(38)36(30)45(12,13)33(3,4)5)22-28(44-47(16,17)35(9,10)11)32(39)42-23-26-18-20-27(21-19-26)37(40)41/h18-22,24-25,29-30H,23H2,1-17H3/t24?,25-,29+,30+/m1/s1
InChIKeyLNZQHDQQGZQWFH-YTUAUMHESA-N
XLogP9.42
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.15
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid
CID 70527695
(2R)-2-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanal
CID 11069396
(2R)-2-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanal
CID 10938209
(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate
CID 13476338
(4-nitrophenyl)methyl (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate
CID 10552486
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(ethylcarbamoyloxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 175783601
(4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 58813283
O-[(4-nitrophenyl)methyl] (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 139885432
(4-nitrophenyl)methyl (4R,5S,6S)-3-(benzenesulfinyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10698543
(4-nitrophenyl)methyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 88649506
benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]carbamate
CID 15339572
(4-nitrophenyl)methyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154481641

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate (CID 57282690) is (4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate is CC(C=C(O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate?
The InChIKey is LNZQHDQQGZQWFH-YTUAUMHESA-N. The full InChI is InChI=1S/C35H62N2O7Si3/c1-24(30-29(25(2)43-46(14,15)34(6,7)8)31(38)36(30)45(12,13)33(3,4)5)22-28(44-47(16,17)35(9,10)11)32(39)42-23-26-18-20-27(21-19-26)37(40)41/h18-22,24-25,29-30H,23H2,1-17H3/t24?,25-,29+,30+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate?
(4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate has a molecular weight of 707.15 g/mol, XLogP of 9.42, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate is sourced from PubChem (CID 57282690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).