tert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane

C32H50N6O6 — CID 160542862

IUPACtert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane
SMILESC.CC(C)(C)OC(=O)N1CCC(CNCc2cc3c(cn2)OCCO3)C1.c1nc(CNCC2CCNC2)cc2c1OCCO2
InChIInChI=1S/C18H27N3O4.C13H19N3O2.CH4/c1-18(2,3)25-17(22)21-5-4-13(12-21)9-19-10-14-8-15-16(11-20-14)24-7-6-23-15;1-2-14-6-10(1)7-15-8-11-5-12-13(9-16-11)18-4-3-17-12;/h8,11,13,19H,4-7,9-10,12H2,1-3H3;5,9-10,14-15H,1-4,6-8H2;1H4
InChIKeyQXAHDZLCVXSHIK-UHFFFAOYSA-N
MW614.79 g/mol
LogP3.39
Rot. Bonds8

About tert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane

tert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane (PubChem CID 160542862) has the molecular formula C32H50N6O6 and a molecular weight of 614.79 g/mol. Its IUPAC name is tert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane.

Molecular Properties

Compound Nametert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane
PubChem CID160542862
Molecular FormulaC32H50N6O6
Molecular Weight614.79 g/mol
Exact Mass614.38
IUPAC Nametert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane
SMILESC.CC(C)(C)OC(=O)N1CCC(CNCc2cc3c(cn2)OCCO3)C1.c1nc(CNCC2CCNC2)cc2c1OCCO2
InChIInChI=1S/C18H27N3O4.C13H19N3O2.CH4/c1-18(2,3)25-17(22)21-5-4-13(12-21)9-19-10-14-8-15-16(11-20-14)24-7-6-23-15;1-2-14-6-10(1)7-15-8-11-5-12-13(9-16-11)18-4-3-17-12;/h8,11,13,19H,4-7,9-10,12H2,1-3H3;5,9-10,14-15H,1-4,6-8H2;1H4
InChIKeyQXAHDZLCVXSHIK-UHFFFAOYSA-N
XLogP3.39
TPSA128.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane with MolForge

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Related Compounds

tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107242512
tert-butyl 3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 71630236
tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide
CID 157167369
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl 3-[(piperidin-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242457
tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97171199
tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 86811551
tert-butyl (3R)-3-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97168288
tert-butyl 3-[(1,2-oxazol-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79489005
tert-butyl 3-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103275614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane?
The IUPAC name of tert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane (CID 160542862) is tert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane.
What is the SMILES notation for tert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane?
The canonical SMILES for tert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane is C.CC(C)(C)OC(=O)N1CCC(CNCc2cc3c(cn2)OCCO3)C1.c1nc(CNCC2CCNC2)cc2c1OCCO2.
What is the InChIKey of tert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane?
The InChIKey is QXAHDZLCVXSHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4.C13H19N3O2.CH4/c1-18(2,3)25-17(22)21-5-4-13(12-21)9-19-10-14-8-15-16(11-20-14)24-7-6-23-15;1-2-14-6-10(1)7-15-8-11-5-12-13(9-16-11)18-4-3-17-12;/h8,11,13,19H,4-7,9-10,12H2,1-3H3;5,9-10,14-15H,1-4,6-8H2;1H4.
What are the key properties of tert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane?
tert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane has a molecular weight of 614.79 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane is sourced from PubChem (CID 160542862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).