tert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane

C34H62N4O6 — CID 170736277

IUPACtert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane
SMILESCC.CC.CC.CC(CC1CN(C(=O)OC(C)(C)C)C1)/N=C(\N)c1ccc2c(c1)CCC(C(C)ONC(=O)OC(C)(C)C)O2
InChIInChI=1S/C28H44N4O6.3C2H6/c1-17(13-19-15-32(16-19)26(34)37-28(6,7)8)30-24(29)21-10-12-23-20(14-21)9-11-22(35-23)18(2)38-31-25(33)36-27(3,4)5;3*1-2/h10,12,14,17-19,22H,9,11,13,15-16H2,1-8H3,(H2,29,30)(H,31,33);3*1-2H3
InChIKeyRUNLZHZDIFXKMC-UHFFFAOYSA-N
MW622.89 g/mol
LogP7.65
Rot. Bonds7

About tert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane

tert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane (PubChem CID 170736277) has the molecular formula C34H62N4O6 and a molecular weight of 622.89 g/mol. Its IUPAC name is tert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane
PubChem CID170736277
Molecular FormulaC34H62N4O6
Molecular Weight622.89 g/mol
Exact Mass622.47
IUPAC Nametert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane
SMILESCC.CC.CC.CC(CC1CN(C(=O)OC(C)(C)C)C1)/N=C(\N)c1ccc2c(c1)CCC(C(C)ONC(=O)OC(C)(C)C)O2
InChIInChI=1S/C28H44N4O6.3C2H6/c1-17(13-19-15-32(16-19)26(34)37-28(6,7)8)30-24(29)21-10-12-23-20(14-21)9-11-22(35-23)18(2)38-31-25(33)36-27(3,4)5;3*1-2/h10,12,14,17-19,22H,9,11,13,15-16H2,1-8H3,(H2,29,30)(H,31,33);3*1-2H3
InChIKeyRUNLZHZDIFXKMC-UHFFFAOYSA-N
XLogP7.65
TPSA124.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
(2R)-N'-(4-aminocyclohexyl)-2-[(1S)-1-aminooxyethyl]-3,4-dihydro-2H-chromene-6-carboximidamide
CID 168763096
2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide
CID 170736323
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
2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide
CID 168891595
tert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate
CID 170736350
tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate
CID 138524200
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
tert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate
CID 113261588
tert-butyl N-[2-(aminomethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
CID 170916446
tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate
CID 68759266
tert-butyl 3-[(2R)-2-amino-2-phenylmethoxyethyl]azetidine-1-carboxylate
CID 166729062

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane (CID 170736277) is tert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane is CC.CC.CC.CC(CC1CN(C(=O)OC(C)(C)C)C1)/N=C(\N)c1ccc2c(c1)CCC(C(C)ONC(=O)OC(C)(C)C)O2.
What is the InChIKey of tert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane?
The InChIKey is RUNLZHZDIFXKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O6.3C2H6/c1-17(13-19-15-32(16-19)26(34)37-28(6,7)8)30-24(29)21-10-12-23-20(14-21)9-11-22(35-23)18(2)38-31-25(33)36-27(3,4)5;3*1-2/h10,12,14,17-19,22H,9,11,13,15-16H2,1-8H3,(H2,29,30)(H,31,33);3*1-2H3.
What are the key properties of tert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane?
tert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane has a molecular weight of 622.89 g/mol, XLogP of 7.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]propyl]azetidine-1-carboxylate;ethane is sourced from PubChem (CID 170736277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).