tert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate

C22H32N4O6 — CID 142197882

IUPACtert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate
SMILESCOCC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(C)cc2)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N4O6/c1-14-6-8-15(9-7-14)23-19(28)20(29)24-16-10-11-26(18(27)13-31-5)12-17(16)25-21(30)32-22(2,3)4/h6-9,16-17H,10-13H2,1-5H3,(H,23,28)(H,24,29)(H,25,30)/t16-,17+/m0/s1
InChIKeyCAOAXHLXHXOYLF-DLBZAZTESA-N
MW448.52 g/mol
LogP1.19
Rot. Bonds5

About tert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate (PubChem CID 142197882) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate
PubChem CID142197882
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Nametert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate
SMILESCOCC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(C)cc2)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N4O6/c1-14-6-8-15(9-7-14)23-19(28)20(29)24-16-10-11-26(18(27)13-31-5)12-17(16)25-21(30)32-22(2,3)4/h6-9,16-17H,10-13H2,1-5H3,(H,23,28)(H,24,29)(H,25,30)/t16-,17+/m0/s1
InChIKeyCAOAXHLXHXOYLF-DLBZAZTESA-N
XLogP1.19
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate with MolForge

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Related Compounds

[(3S,4S)-1-(2-methoxyacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamic acid
CID 69015121
tert-butyl N-[(3R,4R)-3-methyl-1-(4-methylbenzoyl)piperidin-4-yl]carbamate
CID 95775135
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide
CID 59677004
tert-butyl N-[3-[4-[(2-methoxyacetyl)amino]anilino]cyclobutyl]carbamate
CID 113256330
tert-butyl N-[(3R,4S)-1-(2-cyclopentylacetyl)-3-methylpiperidin-4-yl]carbamate
CID 95775102
tert-butyl N-[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 110874414
N-[(1S,2S)-2-hydroxycyclohexyl]-N'-(4-methylphenyl)oxamide
CID 104953006
benzyl 3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 166070897
benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 171058111
tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate
CID 143305496
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate (CID 142197882) is tert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate is COCC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(C)cc2)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate?
The InChIKey is CAOAXHLXHXOYLF-DLBZAZTESA-N. The full InChI is InChI=1S/C22H32N4O6/c1-14-6-8-15(9-7-14)23-19(28)20(29)24-16-10-11-26(18(27)13-31-5)12-17(16)25-21(30)32-22(2,3)4/h6-9,16-17H,10-13H2,1-5H3,(H,23,28)(H,24,29)(H,25,30)/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate has a molecular weight of 448.52 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-(2-methoxyacetyl)-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]piperidin-3-yl]carbamate is sourced from PubChem (CID 142197882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).