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

C21H37N3O5 — CID 126745794

IUPACtert-butyl 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC=C(CNCC2CCCN2C(=O)OC(C)(C)C)OC1
InChIInChI=1S/C21H37N3O5/c1-20(2,3)28-18(25)23-15-9-10-17(27-14-15)13-22-12-16-8-7-11-24(16)19(26)29-21(4,5)6/h10,15-16,22H,7-9,11-14H2,1-6H3,(H,23,25)/t15-,16?/m1/s1
InChIKeyRARBBJHCGNONRJ-AAFJCEBUSA-N
MW411.54 g/mol
LogP3.17
Rot. Bonds5

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

tert-butyl 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 126745794) has the molecular formula C21H37N3O5 and a molecular weight of 411.54 g/mol. Its IUPAC name is tert-butyl 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID126745794
Molecular FormulaC21H37N3O5
Molecular Weight411.54 g/mol
Exact Mass411.27
IUPAC Nametert-butyl 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC=C(CNCC2CCCN2C(=O)OC(C)(C)C)OC1
InChIInChI=1S/C21H37N3O5/c1-20(2,3)28-18(25)23-15-9-10-17(27-14-15)13-22-12-16-8-7-11-24(16)19(26)29-21(4,5)6/h10,15-16,22H,7-9,11-14H2,1-6H3,(H,23,25)/t15-,16?/m1/s1
InChIKeyRARBBJHCGNONRJ-AAFJCEBUSA-N
XLogP3.17
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-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 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-1-carboxylate (CID 126745794) is tert-butyl 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CC=C(CNCC2CCCN2C(=O)OC(C)(C)C)OC1.
What is the InChIKey of tert-butyl 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is RARBBJHCGNONRJ-AAFJCEBUSA-N. The full InChI is InChI=1S/C21H37N3O5/c1-20(2,3)28-18(25)23-15-9-10-17(27-14-15)13-22-12-16-8-7-11-24(16)19(26)29-21(4,5)6/h10,15-16,22H,7-9,11-14H2,1-6H3,(H,23,25)/t15-,16?/m1/s1.
What are the key properties of tert-butyl 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126745794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).