(4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate

C28H39N3O8Si — CID 70357509

IUPAC(4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2CC[C@](CNC(=O)OCc3ccc([N+](=O)[O-])cc3)(O[Si](C)(C)C(C)(C)C)C2)cc1
InChIInChI=1S/C28H39N3O8Si/c1-27(2,3)40(5,6)39-28(19-29-25(32)37-17-21-7-11-23(12-8-21)31(34)35)15-16-30(20-28)26(33)38-18-22-9-13-24(36-4)14-10-22/h7-14H,15-20H2,1-6H3,(H,29,32)/t28-/m1/s1
InChIKeyCMTFKIWXWAPGTN-MUUNZHRXSA-N
MW573.72 g/mol
LogP5.63
Rot. Bonds10

About (4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate

(4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 70357509) has the molecular formula C28H39N3O8Si and a molecular weight of 573.72 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID70357509
Molecular FormulaC28H39N3O8Si
Molecular Weight573.72 g/mol
Exact Mass573.25
IUPAC Name(4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2CC[C@](CNC(=O)OCc3ccc([N+](=O)[O-])cc3)(O[Si](C)(C)C(C)(C)C)C2)cc1
InChIInChI=1S/C28H39N3O8Si/c1-27(2,3)40(5,6)39-28(19-29-25(32)37-17-21-7-11-23(12-8-21)31(34)35)15-16-30(20-28)26(33)38-18-22-9-13-24(36-4)14-10-22/h7-14H,15-20H2,1-6H3,(H,29,32)/t28-/m1/s1
InChIKeyCMTFKIWXWAPGTN-MUUNZHRXSA-N
XLogP5.63
TPSA129.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 55.63
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 4-formyl-4-hydroxypiperidine-1-carboxylate
CID 54453615
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 154478975
2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 70276005
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10768778
benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate
CID 172750973
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 152761810
(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146
benzyl 3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate
CID 178035038
(4-nitrophenyl)methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 88524516

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate (CID 70357509) is (4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate is COc1ccc(COC(=O)N2CC[C@](CNC(=O)OCc3ccc([N+](=O)[O-])cc3)(O[Si](C)(C)C(C)(C)C)C2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is CMTFKIWXWAPGTN-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H39N3O8Si/c1-27(2,3)40(5,6)39-28(19-29-25(32)37-17-21-7-11-23(12-8-21)31(34)35)15-16-30(20-28)26(33)38-18-22-9-13-24(36-4)14-10-22/h7-14H,15-20H2,1-6H3,(H,29,32)/t28-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
(4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 573.72 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70357509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).