tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate

C19H34N2O2 — CID 107092588

IUPACtert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCNC(CC1CC2CCC1C2)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H34N2O2/c1-19(2,3)23-18(22)21-8-7-15(12-21)17(20-4)11-16-10-13-5-6-14(16)9-13/h13-17,20H,5-12H2,1-4H3
InChIKeyITMYTCAQIVMIOX-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107092588) has the molecular formula C19H34N2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID107092588
Molecular FormulaC19H34N2O2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC Nametert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCNC(CC1CC2CCC1C2)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H34N2O2/c1-19(2,3)23-18(22)21-8-7-15(12-21)17(20-4)11-16-10-13-5-6-14(16)9-13/h13-17,20H,5-12H2,1-4H3
InChIKeyITMYTCAQIVMIOX-UHFFFAOYSA-N
XLogP3.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-cyclopentyl-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092330
tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate
CID 107092341
tert-butyl 3-[1-(methylamino)but-3-enyl]pyrrolidine-1-carboxylate
CID 107092236
tert-butyl (3R)-3-[(1R)-3-hydroxy-1-(methylamino)propyl]piperidine-1-carboxylate
CID 97167731
tert-butyl 3-(2-cyclobutyl-1-hydrazinylethyl)pyrrolidine-1-carboxylate
CID 107093178
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-[(E)-1-hydroxyhex-4-enyl]pyrrolidine-1-carboxylate
CID 146430695
tert-butyl 3-[1-(ethylamino)pent-4-enyl]pyrrolidine-1-carboxylate
CID 107092460
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate
CID 107092339
tert-butyl 3-[5-methyl-1-(propylamino)hexyl]pyrrolidine-1-carboxylate
CID 107092654
tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092301

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate (CID 107092588) is tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate is CNC(CC1CC2CCC1C2)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is ITMYTCAQIVMIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O2/c1-19(2,3)23-18(22)21-8-7-15(12-21)17(20-4)11-16-10-13-5-6-14(16)9-13/h13-17,20H,5-12H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 322.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).