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

C19H38N2O2 — CID 107092339

IUPACtert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate
SMILESCCCNC(CCC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H38N2O2/c1-8-12-20-16(9-11-18(2,3)4)15-10-13-21(14-15)17(22)23-19(5,6)7/h15-16,20H,8-14H2,1-7H3
InChIKeyKQRMBRGUYBEWDO-UHFFFAOYSA-N
MW326.53 g/mol
LogP4.44
Rot. Bonds6

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

tert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate (PubChem CID 107092339) has the molecular formula C19H38N2O2 and a molecular weight of 326.53 g/mol. Its IUPAC name is tert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate
PubChem CID107092339
Molecular FormulaC19H38N2O2
Molecular Weight326.53 g/mol
Exact Mass326.29
IUPAC Nametert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate
SMILESCCCNC(CCC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H38N2O2/c1-8-12-20-16(9-11-18(2,3)4)15-10-13-21(14-15)17(22)23-19(5,6)7/h15-16,20H,8-14H2,1-7H3
InChIKeyKQRMBRGUYBEWDO-UHFFFAOYSA-N
XLogP4.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate
CID 107092341
tert-butyl 3-[5-methyl-1-(propylamino)hexyl]pyrrolidine-1-carboxylate
CID 107092654
tert-butyl 3-[2-(furan-2-yl)-1-(propylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092658
tert-butyl 3-[1-(ethylamino)pent-4-enyl]pyrrolidine-1-carboxylate
CID 107092460
tert-butyl 3-[2-cyclopentyl-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092330
tert-butyl 3-[1-(ethylamino)-3-methylbut-3-enyl]pyrrolidine-1-carboxylate
CID 107092540
tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate
CID 107138754
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 3-[2-(1-cyclopropylpropylamino)ethyl]pyrrolidine-1-carboxylate
CID 103782522
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate (CID 107092339) is tert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate is CCCNC(CCC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate?
The InChIKey is KQRMBRGUYBEWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O2/c1-8-12-20-16(9-11-18(2,3)4)15-10-13-21(14-15)17(22)23-19(5,6)7/h15-16,20H,8-14H2,1-7H3.
What are the key properties of tert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate has a molecular weight of 326.53 g/mol, XLogP of 4.44, 6 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-(propylamino)pentyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).