tert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate

C23H40N2O6Si — CID 11648449

IUPACtert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate
SMILESCOc1ccc(C[C@@H](C[C@H](C[N+](=O)[O-])O[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H40N2O6Si/c1-22(2,3)30-21(26)24-18(14-17-10-12-19(29-7)13-11-17)15-20(16-25(27)28)31-32(8,9)23(4,5)6/h10-13,18,20H,14-16H2,1-9H3,(H,24,26)/t18-,20+/m0/s1
InChIKeyKOUBXSHNFKWDPG-AZUAARDMSA-N
MW468.67 g/mol
LogP5.19
Rot. Bonds10

About tert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate

tert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate (PubChem CID 11648449) has the molecular formula C23H40N2O6Si and a molecular weight of 468.67 g/mol. Its IUPAC name is tert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate
PubChem CID11648449
Molecular FormulaC23H40N2O6Si
Molecular Weight468.67 g/mol
Exact Mass468.27
IUPAC Nametert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate
SMILESCOc1ccc(C[C@@H](C[C@H](C[N+](=O)[O-])O[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H40N2O6Si/c1-22(2,3)30-21(26)24-18(14-17-10-12-19(29-7)13-11-17)15-20(16-25(27)28)31-32(8,9)23(4,5)6/h10-13,18,20H,14-16H2,1-9H3,(H,24,26)/t18-,20+/m0/s1
InChIKeyKOUBXSHNFKWDPG-AZUAARDMSA-N
XLogP5.19
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
CID 135255227
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029
tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-yl]carbamate
CID 175230799
methyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10597663
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
tert-butyl N-[1-(4-methoxyphenyl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]carbamate
CID 137280112
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
tert-butyl N-[6-(4-methoxyphenyl)-4-oxo-1-phenylhexan-2-yl]carbamate
CID 175048380
tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352945

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate (CID 11648449) is tert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate is COc1ccc(C[C@@H](C[C@H](C[N+](=O)[O-])O[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate?
The InChIKey is KOUBXSHNFKWDPG-AZUAARDMSA-N. The full InChI is InChI=1S/C23H40N2O6Si/c1-22(2,3)30-21(26)24-18(14-17-10-12-19(29-7)13-11-17)15-20(16-25(27)28)31-32(8,9)23(4,5)6/h10-13,18,20H,14-16H2,1-9H3,(H,24,26)/t18-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate?
tert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate has a molecular weight of 468.67 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-5-nitropentan-2-yl]carbamate is sourced from PubChem (CID 11648449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).