tert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate

C22H32N2O6 — CID 168891556

IUPACtert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
SMILES[H]/N=C/c1ccc2c(c1)CCC(C(C)(ONC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O2
InChIInChI=1S/C22H32N2O6/c1-20(2,3)28-18(25)22(7,30-24-19(26)29-21(4,5)6)17-11-9-15-12-14(13-23)8-10-16(15)27-17/h8,10,12-13,17,23H,9,11H2,1-7H3,(H,24,26)/b23-13+
InChIKeyDFMYCQKVSJXTRX-YDZHTSKRSA-N
MW420.51 g/mol
LogP3.93
Rot. Bonds5

About tert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate

tert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate (PubChem CID 168891556) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
PubChem CID168891556
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Nametert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
SMILES[H]/N=C/c1ccc2c(c1)CCC(C(C)(ONC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O2
InChIInChI=1S/C22H32N2O6/c1-20(2,3)28-18(25)22(7,30-24-19(26)29-21(4,5)6)17-11-9-15-12-14(13-23)8-10-16(15)27-17/h8,10,12-13,17,23H,9,11H2,1-7H3,(H,24,26)/b23-13+
InChIKeyDFMYCQKVSJXTRX-YDZHTSKRSA-N
XLogP3.93
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
CID 168891474
tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
CID 174144982
tert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate
CID 142554446
tert-butyl N-[2-(aminomethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
CID 170916446
ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10854265
tert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate
CID 168763170
tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate
CID 138524200
tert-butyl N-[(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]carbamate
CID 130642262
tert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate
CID 168891696
tert-butyl N-[(6-formyl-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]carbamate
CID 19386041
tert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate
CID 168891676
acetamide;methyl 3-(4-methanimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 143283869

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
The IUPAC name of tert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate (CID 168891556) is tert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate.
What is the SMILES notation for tert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
The canonical SMILES for tert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate is [H]/N=C/c1ccc2c(c1)CCC(C(C)(ONC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O2.
What is the InChIKey of tert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
The InChIKey is DFMYCQKVSJXTRX-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-20(2,3)28-18(25)22(7,30-24-19(26)29-21(4,5)6)17-11-9-15-12-14(13-23)8-10-16(15)27-17/h8,10,12-13,17,23H,9,11H2,1-7H3,(H,24,26)/b23-13+.
What are the key properties of tert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
tert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate has a molecular weight of 420.51 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-methanimidoyl-3,4-dihydro-2H-chromen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate is sourced from PubChem (CID 168891556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).