(4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate

C35H39N5O6SSi — CID 151683533

IUPAC(4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCCCCC1(O[SiH](c2ccccc2)c2ccccc2)CCN1c1nc(C(=O)N[C@@H]2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cs1
InChIInChI=1S/C35H39N5O6SSi/c1-2-3-19-35(46-48(29-10-6-4-7-11-29)30-12-8-5-9-13-30)20-22-39(35)33-37-31(25-47-33)32(41)36-27-18-21-38(23-27)34(42)45-24-26-14-16-28(17-15-26)40(43)44/h4-17,25,27,48H,2-3,18-24H2,1H3,(H,36,41)/t27-,35?/m1/s1
InChIKeyRBAVTUGTNNISSZ-SDTLAYBJSA-N
MW685.88 g/mol
LogP4.84
Rot. Bonds13

About (4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 151683533) has the molecular formula C35H39N5O6SSi and a molecular weight of 685.88 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID151683533
Molecular FormulaC35H39N5O6SSi
Molecular Weight685.88 g/mol
Exact Mass685.24
IUPAC Name(4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCCCCC1(O[SiH](c2ccccc2)c2ccccc2)CCN1c1nc(C(=O)N[C@@H]2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cs1
InChIInChI=1S/C35H39N5O6SSi/c1-2-3-19-35(46-48(29-10-6-4-7-11-29)30-12-8-5-9-13-30)20-22-39(35)33-37-31(25-47-33)32(41)36-27-18-21-38(23-27)34(42)45-24-26-14-16-28(17-15-26)40(43)44/h4-17,25,27,48H,2-3,18-24H2,1H3,(H,36,41)/t27-,35?/m1/s1
InChIKeyRBAVTUGTNNISSZ-SDTLAYBJSA-N
XLogP4.84
TPSA127.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 22242830
(4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
CID 173183411
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 139980898
benzyl (3R)-3-[(1-cyclopropylpyrrole-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 99945004
benzyl N-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]carbamate
CID 74240582
S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate
CID 139665070
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 87884674
(4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 57040603
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744
2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 173231792

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate (CID 151683533) is (4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate is CCCCC1(O[SiH](c2ccccc2)c2ccccc2)CCN1c1nc(C(=O)N[C@@H]2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cs1.
What is the InChIKey of (4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is RBAVTUGTNNISSZ-SDTLAYBJSA-N. The full InChI is InChI=1S/C35H39N5O6SSi/c1-2-3-19-35(46-48(29-10-6-4-7-11-29)30-12-8-5-9-13-30)20-22-39(35)33-37-31(25-47-33)32(41)36-27-18-21-38(23-27)34(42)45-24-26-14-16-28(17-15-26)40(43)44/h4-17,25,27,48H,2-3,18-24H2,1H3,(H,36,41)/t27-,35?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 685.88 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 151683533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).