methyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate

C20H27N3O6 — CID 86612176

IUPACmethyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(N(OC)C3CCN(C(=O)OC(C)(C)C)CC3)nc2c1
InChIInChI=1S/C20H27N3O6/c1-20(2,3)29-19(25)22-10-8-14(9-11-22)23(27-5)18-21-15-12-13(17(24)26-4)6-7-16(15)28-18/h6-7,12,14H,8-11H2,1-5H3
InChIKeyUTEBABCUFKNIJE-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.38
Rot. Bonds4

About methyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate

methyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate (PubChem CID 86612176) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate
PubChem CID86612176
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Namemethyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(N(OC)C3CCN(C(=O)OC(C)(C)C)CC3)nc2c1
InChIInChI=1S/C20H27N3O6/c1-20(2,3)29-19(25)22-10-8-14(9-11-22)23(27-5)18-21-15-12-13(17(24)26-4)6-7-16(15)28-18/h6-7,12,14H,8-11H2,1-5H3
InChIKeyUTEBABCUFKNIJE-UHFFFAOYSA-N
XLogP3.38
TPSA94.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 71647127
methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate
CID 70665039
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
methyl 2-cyclopropyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 126617375
tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110424428
tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane
CID 144914031
methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737939
tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167617
tert-butyl 4-[6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate
CID 163253222
tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate
CID 175442621
methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate
CID 71657876
tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate
CID 170948195

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate (CID 86612176) is methyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(N(OC)C3CCN(C(=O)OC(C)(C)C)CC3)nc2c1.
What is the InChIKey of methyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate?
The InChIKey is UTEBABCUFKNIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-20(2,3)29-19(25)22-10-8-14(9-11-22)23(27-5)18-21-15-12-13(17(24)26-4)6-7-16(15)28-18/h6-7,12,14H,8-11H2,1-5H3.
What are the key properties of methyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate?
methyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 86612176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).