tert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate

C27H41N3O6SSi — CID 59821171

IUPACtert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)c1sc(Nc2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)ccc2N)cc1OCC[Si](C)(C)C
InChIInChI=1S/C27H41N3O6SSi/c1-27(2,3)36-26(32)30-12-10-18(11-13-30)35-19-8-9-20(28)21(16-19)29-23-17-22(24(37-23)25(31)33-4)34-14-15-38(5,6)7/h8-9,16-18,29H,10-15,28H2,1-7H3
InChIKeyDRANFTNCNSWGAG-UHFFFAOYSA-N
MW563.79 g/mol
LogP6.36
Rot. Bonds9

About tert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate (PubChem CID 59821171) has the molecular formula C27H41N3O6SSi and a molecular weight of 563.79 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate
PubChem CID59821171
Molecular FormulaC27H41N3O6SSi
Molecular Weight563.79 g/mol
Exact Mass563.25
IUPAC Nametert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)c1sc(Nc2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)ccc2N)cc1OCC[Si](C)(C)C
InChIInChI=1S/C27H41N3O6SSi/c1-27(2,3)36-26(32)30-12-10-18(11-13-30)35-19-8-9-20(28)21(16-19)29-23-17-22(24(37-23)25(31)33-4)34-14-15-38(5,6)7/h8-9,16-18,29H,10-15,28H2,1-7H3
InChIKeyDRANFTNCNSWGAG-UHFFFAOYSA-N
XLogP6.36
TPSA112.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.79
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[3-(4-methoxy-5-methoxycarbonylthiophen-2-yl)benzimidazol-5-yl]oxypiperidine-1-carboxylate
CID 51354865
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-indole-2-carboxylate
CID 53487119
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 3-[4-amino-3-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 166611413
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-(6-aminopyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58167449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate (CID 59821171) is tert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate is COC(=O)c1sc(Nc2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)ccc2N)cc1OCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate?
The InChIKey is DRANFTNCNSWGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O6SSi/c1-27(2,3)36-26(32)30-12-10-18(11-13-30)35-19-8-9-20(28)21(16-19)29-23-17-22(24(37-23)25(31)33-4)34-14-15-38(5,6)7/h8-9,16-18,29H,10-15,28H2,1-7H3.
What are the key properties of tert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 563.79 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 59821171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).