tert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate

C31H47FN4O6 — CID 170736352

IUPACtert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NOC(C)(C)C1CCc2cc(/C(N)=N/CC3(F)CC4(CC(NC(=O)OC(C)(C)C)C4)C3)ccc2O1
InChIInChI=1S/C31H47FN4O6/c1-27(2,3)40-25(37)35-21-14-30(15-21)16-31(32,17-30)18-34-24(33)20-9-11-22-19(13-20)10-12-23(39-22)29(7,8)42-36-26(38)41-28(4,5)6/h9,11,13,21,23H,10,12,14-18H2,1-8H3,(H2,33,34)(H,35,37)(H,36,38)
InChIKeyWPFDKIBGLYZEMG-UHFFFAOYSA-N
MW590.74 g/mol
LogP5.50
Rot. Bonds7

About tert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate

tert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate (PubChem CID 170736352) has the molecular formula C31H47FN4O6 and a molecular weight of 590.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate
PubChem CID170736352
Molecular FormulaC31H47FN4O6
Molecular Weight590.74 g/mol
Exact Mass590.35
IUPAC Nametert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NOC(C)(C)C1CCc2cc(/C(N)=N/CC3(F)CC4(CC(NC(=O)OC(C)(C)C)C4)C3)ccc2O1
InChIInChI=1S/C31H47FN4O6/c1-27(2,3)40-25(37)35-21-14-30(15-21)16-31(32,17-30)18-34-24(33)20-9-11-22-19(13-20)10-12-23(39-22)29(7,8)42-36-26(38)41-28(4,5)6/h9,11,13,21,23H,10,12,14-18H2,1-8H3,(H2,33,34)(H,35,37)(H,36,38)
InChIKeyWPFDKIBGLYZEMG-UHFFFAOYSA-N
XLogP5.50
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 55.50
H-Bond Donors ≤ 53
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'}

Analyze tert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate (CID 170736352) is tert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate is CC(C)(C)OC(=O)NOC(C)(C)C1CCc2cc(/C(N)=N/CC3(F)CC4(CC(NC(=O)OC(C)(C)C)C4)C3)ccc2O1.
What is the InChIKey of tert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate?
The InChIKey is WPFDKIBGLYZEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47FN4O6/c1-27(2,3)40-25(37)35-21-14-30(15-21)16-31(32,17-30)18-34-24(33)20-9-11-22-19(13-20)10-12-23(39-22)29(7,8)42-36-26(38)41-28(4,5)6/h9,11,13,21,23H,10,12,14-18H2,1-8H3,(H2,33,34)(H,35,37)(H,36,38).
What are the key properties of tert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate?
tert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate has a molecular weight of 590.74 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[[amino-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]methyl]-2-fluorospiro[3.3]heptan-6-yl]carbamate is sourced from PubChem (CID 170736352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).