tert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate

C20H35N3O5 — CID 126745790

IUPACtert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC=C(CNCC2CN(C(=O)OC(C)(C)C)C2)OC1
InChIInChI=1S/C20H35N3O5/c1-19(2,3)27-17(24)22-15-7-8-16(26-13-15)10-21-9-14-11-23(12-14)18(25)28-20(4,5)6/h8,14-15,21H,7,9-13H2,1-6H3,(H,22,24)/t15-/m1/s1
InChIKeyIKFYSLKFDJRGKY-OAHLLOKOSA-N
MW397.52 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate (PubChem CID 126745790) has the molecular formula C20H35N3O5 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate
PubChem CID126745790
Molecular FormulaC20H35N3O5
Molecular Weight397.52 g/mol
Exact Mass397.26
IUPAC Nametert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC=C(CNCC2CN(C(=O)OC(C)(C)C)C2)OC1
InChIInChI=1S/C20H35N3O5/c1-19(2,3)27-17(24)22-15-7-8-16(26-13-15)10-21-9-14-11-23(12-14)18(25)28-20(4,5)6/h8,14-15,21H,7,9-13H2,1-6H3,(H,22,24)/t15-/m1/s1
InChIKeyIKFYSLKFDJRGKY-OAHLLOKOSA-N
XLogP2.64
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate (CID 126745790) is tert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CC=C(CNCC2CN(C(=O)OC(C)(C)C)C2)OC1.
What is the InChIKey of tert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate?
The InChIKey is IKFYSLKFDJRGKY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H35N3O5/c1-19(2,3)27-17(24)22-15-7-8-16(26-13-15)10-21-9-14-11-23(12-14)18(25)28-20(4,5)6/h8,14-15,21H,7,9-13H2,1-6H3,(H,22,24)/t15-/m1/s1.
What are the key properties of tert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 126745790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).