tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate

C17H34N2O2 — CID 107092341

IUPACtert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate
SMILESCNC(CCC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H34N2O2/c1-16(2,3)10-8-14(18-7)13-9-11-19(12-13)15(20)21-17(4,5)6/h13-14,18H,8-12H2,1-7H3
InChIKeyNYKRJBGUXPLHBK-UHFFFAOYSA-N
MW298.47 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate

tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate (PubChem CID 107092341) has the molecular formula C17H34N2O2 and a molecular weight of 298.47 g/mol. Its IUPAC name is tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate
PubChem CID107092341
Molecular FormulaC17H34N2O2
Molecular Weight298.47 g/mol
Exact Mass298.26
IUPAC Nametert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate
SMILESCNC(CCC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H34N2O2/c1-16(2,3)10-8-14(18-7)13-9-11-19(12-13)15(20)21-17(4,5)6/h13-14,18H,8-12H2,1-7H3
InChIKeyNYKRJBGUXPLHBK-UHFFFAOYSA-N
XLogP3.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate
CID 107092339
tert-butyl 3-[2-cyclopentyl-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092330
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-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092588
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-(2-cyclobutyl-1-hydrazinylethyl)pyrrolidine-1-carboxylate
CID 107093178
tert-butyl 3-(1-aminopropan-2-yl)pyrrolidine-1-carboxylate
CID 82391180
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
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
tert-butyl 3-[1-(methylamino)-2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 107092582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate (CID 107092341) is tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate is CNC(CCC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate?
The InChIKey is NYKRJBGUXPLHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2/c1-16(2,3)10-8-14(18-7)13-9-11-19(12-13)15(20)21-17(4,5)6/h13-14,18H,8-12H2,1-7H3.
What are the key properties of tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate has a molecular weight of 298.47 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-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).