tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate

C18H34N2O3 — CID 107138754

IUPACtert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate
SMILESCCCNC(C1CCCOC1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H34N2O3/c1-5-9-19-16(15-7-6-11-22-13-15)14-8-10-20(12-14)17(21)23-18(2,3)4/h14-16,19H,5-13H2,1-4H3
InChIKeyONZXENBUKZZOEH-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.04
Rot. Bonds5

About tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 107138754) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID107138754
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nametert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate
SMILESCCCNC(C1CCCOC1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H34N2O3/c1-5-9-19-16(15-7-6-11-22-13-15)14-8-10-20(12-14)17(21)23-18(2,3)4/h14-16,19H,5-13H2,1-4H3
InChIKeyONZXENBUKZZOEH-UHFFFAOYSA-N
XLogP3.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[oxan-3-yl(propylamino)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

Related Compounds

tert-butyl 3-[hydrazinyl(oxan-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107139935
tert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate
CID 107092339
tert-butyl 3-[ethylamino-(4-methylcyclohexyl)methyl]pyrrolidine-1-carboxylate
CID 107092463
tert-butyl 3-[5-methyl-1-(propylamino)hexyl]pyrrolidine-1-carboxylate
CID 107092654
N-[oxan-3-yl-(4-propylcyclohexyl)methyl]propan-1-amine
CID 107136453
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-3-yl)acetate
CID 71479909
tert-butyl 4-[1-(oxolan-3-yl)ethylamino]piperidine-1-carboxylate
CID 115677343
tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 103783530
tert-butyl 3-[[1-oxo-1-(propylamino)propan-2-yl]amino]pyrrolidine-1-carboxylate
CID 80718559
tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892173
tert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate
CID 107092433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate (CID 107138754) is tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate is CCCNC(C1CCCOC1)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is ONZXENBUKZZOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-5-9-19-16(15-7-6-11-22-13-15)14-8-10-20(12-14)17(21)23-18(2,3)4/h14-16,19H,5-13H2,1-4H3.
What are the key properties of tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107138754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).