tert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate

C15H30N2O3 — CID 172588123

IUPACtert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC(O)CN(C)CC1CCC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O3/c1-11-7-8-13(10-16(6)9-12(2)18)17(11)14(19)20-15(3,4)5/h11-13,18H,7-10H2,1-6H3
InChIKeyBBVXJBHSKKSSTA-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.09
Rot. Bonds4

About tert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate

tert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 172588123) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is tert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID172588123
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Nametert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC(O)CN(C)CC1CCC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O3/c1-11-7-8-13(10-16(6)9-12(2)18)17(11)14(19)20-15(3,4)5/h11-13,18H,7-10H2,1-6H3
InChIKeyBBVXJBHSKKSSTA-UHFFFAOYSA-N
XLogP2.09
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-hydroxypropyl)-5-methylmorpholine-4-carboxylate
CID 116685532
tert-butyl (6S)-2-methyl-6-(4-methylpentyl)piperidine-1-carboxylate
CID 70015662
tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate
CID 58007021
tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (2R,6S)-2-methyl-6-propylpiperidine-1-carboxylate
CID 10900787
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide
CID 165081876
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
tert-butyl 2-(2-cyclohexyl-2-oxoethyl)-6-methylpiperidine-1-carboxylate
CID 104892491
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate (CID 172588123) is tert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate is CC(O)CN(C)CC1CCC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is BBVXJBHSKKSSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-11-7-8-13(10-16(6)9-12(2)18)17(11)14(19)20-15(3,4)5/h11-13,18H,7-10H2,1-6H3.
What are the key properties of tert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 286.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 172588123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).