(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

C27H39N3O8Si — CID 175783601

IUPAC(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
SMILESCCNC(=O)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2[C@H]1C
InChIInChI=1S/C27H39N3O8Si/c1-9-28-26(33)37-15-20-16(2)22-21(17(3)38-39(7,8)27(4,5)6)24(31)29(22)23(20)25(32)36-14-18-10-12-19(13-11-18)30(34)35/h10-13,16-17,21-22H,9,14-15H2,1-8H3,(H,28,33)/t16-,17+,21+,22+/m0/s1
InChIKeyUUBWDKFKQKHUJM-LFWOZUSOSA-N
MW561.71 g/mol
LogP4.53
Rot. Bonds10

About (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

(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 (PubChem CID 175783601) has the molecular formula C27H39N3O8Si and a molecular weight of 561.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175783601
Molecular FormulaC27H39N3O8Si
Molecular Weight561.71 g/mol
Exact Mass561.25
IUPAC Name(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
SMILESCCNC(=O)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2[C@H]1C
InChIInChI=1S/C27H39N3O8Si/c1-9-28-26(33)37-15-20-16(2)22-21(17(3)38-39(7,8)27(4,5)6)24(31)29(22)23(20)25(32)36-14-18-10-12-19(13-11-18)30(34)35/h10-13,16-17,21-22H,9,14-15H2,1-8H3,(H,28,33)/t16-,17+,21+,22+/m0/s1
InChIKeyUUBWDKFKQKHUJM-LFWOZUSOSA-N
XLogP4.53
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-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 (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
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[2-(diethylcarbamoyl)phenyl]sulfinyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11028830
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 (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56636165
(4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 90968004
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 162464611
(4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57323430
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70409611
(4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 58813283
benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67648894
(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10931197

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNC(=O)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2[C@H]1C.
What is the InChIKey of (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?
The InChIKey is UUBWDKFKQKHUJM-LFWOZUSOSA-N. The full InChI is InChI=1S/C27H39N3O8Si/c1-9-28-26(33)37-15-20-16(2)22-21(17(3)38-39(7,8)27(4,5)6)24(31)29(22)23(20)25(32)36-14-18-10-12-19(13-11-18)30(34)35/h10-13,16-17,21-22H,9,14-15H2,1-8H3,(H,28,33)/t16-,17+,21+,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 561.71 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175783601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).