methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate

C27H46N2O5Si — CID 156632513

IUPACmethyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
SMILESCOC(=O)CC(C)c1ccc(N(CC(C)C)C2CCC(O[Si](C)(C)C(C)(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H46N2O5Si/c1-19(2)18-28(22-11-13-23(14-12-22)34-35(8,9)27(4,5)6)24-15-10-21(17-25(24)29(31)32)20(3)16-26(30)33-7/h10,15,17,19-20,22-23H,11-14,16,18H2,1-9H3
InChIKeyZYHIEAWXUNCSKS-UHFFFAOYSA-N
MW506.76 g/mol
LogP7.06
Rot. Bonds10

About methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate

methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate (PubChem CID 156632513) has the molecular formula C27H46N2O5Si and a molecular weight of 506.76 g/mol. Its IUPAC name is methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
PubChem CID156632513
Molecular FormulaC27H46N2O5Si
Molecular Weight506.76 g/mol
Exact Mass506.32
IUPAC Namemethyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
SMILESCOC(=O)CC(C)c1ccc(N(CC(C)C)C2CCC(O[Si](C)(C)C(C)(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H46N2O5Si/c1-19(2)18-28(22-11-13-23(14-12-22)34-35(8,9)27(4,5)6)24-15-10-21(17-25(24)29(31)32)20(3)16-26(30)33-7/h10,15,17,19-20,22-23H,11-14,16,18H2,1-9H3
InChIKeyZYHIEAWXUNCSKS-UHFFFAOYSA-N
XLogP7.06
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 57.06
H-Bond Donors ≤ 50
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'}

Analyze methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate with MolForge

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Related Compounds

methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 146553061
methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 142383605
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoate
CID 135172012
N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine
CID 148922718
methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135171856
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate
CID 135172196
methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate
CID 146552830
(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153231
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate
CID 135157941

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate?
The IUPAC name of methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate (CID 156632513) is methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate.
What is the SMILES notation for methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate?
The canonical SMILES for methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate is COC(=O)CC(C)c1ccc(N(CC(C)C)C2CCC(O[Si](C)(C)C(C)(C)C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate?
The InChIKey is ZYHIEAWXUNCSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O5Si/c1-19(2)18-28(22-11-13-23(14-12-22)34-35(8,9)27(4,5)6)24-15-10-21(17-25(24)29(31)32)20(3)16-26(30)33-7/h10,15,17,19-20,22-23H,11-14,16,18H2,1-9H3.
What are the key properties of methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate?
methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate has a molecular weight of 506.76 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate is sourced from PubChem (CID 156632513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).