tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate

C24H35N3O6 — CID 175442621

IUPACtert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)c(NCC2CCO2)c1
InChIInChI=1S/C24H35N3O6/c1-24(2,3)33-23(30)27-10-7-16(8-11-27)13-21(28)26-19-6-5-17(22(29)31-4)14-20(19)25-15-18-9-12-32-18/h5-6,14,16,18,25H,7-13,15H2,1-4H3,(H,26,28)
InChIKeyJCWCCCILOZVGGI-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.65
Rot. Bonds7

About tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 175442621) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID175442621
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Nametert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)c(NCC2CCO2)c1
InChIInChI=1S/C24H35N3O6/c1-24(2,3)33-23(30)27-10-7-16(8-11-27)13-21(28)26-19-6-5-17(22(29)31-4)14-20(19)25-15-18-9-12-32-18/h5-6,14,16,18,25H,7-13,15H2,1-4H3,(H,26,28)
InChIKeyJCWCCCILOZVGGI-UHFFFAOYSA-N
XLogP3.65
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 177224319
methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169080766
methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737939
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
tert-butyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 52774608
tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155090490
4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
CID 156761300
tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110424428
tert-butyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]piperidine-1-carboxylate
CID 52775307
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
methyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylate
CID 162444848
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate (CID 175442621) is tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate is COC(=O)c1ccc(NC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)c(NCC2CCO2)c1.
What is the InChIKey of tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is JCWCCCILOZVGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-24(2,3)33-23(30)27-10-7-16(8-11-27)13-21(28)26-19-6-5-17(22(29)31-4)14-20(19)25-15-18-9-12-32-18/h5-6,14,16,18,25H,7-13,15H2,1-4H3,(H,26,28).
What are the key properties of tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 175442621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).