tert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate

C14H27N2O2+ — CID 67421696

IUPACtert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate
SMILESCC1CCC[N+]1(C(=O)OC(C)(C)C)C1CCNC1
InChIInChI=1S/C14H27N2O2/c1-11-6-5-9-16(11,12-7-8-15-10-12)13(17)18-14(2,3)4/h11-12,15H,5-10H2,1-4H3/q+1
InChIKeyJWSWFHLOOHDAGQ-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.28
Rot. Bonds1

About tert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate

tert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate (PubChem CID 67421696) has the molecular formula C14H27N2O2+ and a molecular weight of 255.38 g/mol. Its IUPAC name is tert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate
PubChem CID67421696
Molecular FormulaC14H27N2O2+
Molecular Weight255.38 g/mol
Exact Mass255.21
IUPAC Nametert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate
SMILESCC1CCC[N+]1(C(=O)OC(C)(C)C)C1CCNC1
InChIInChI=1S/C14H27N2O2/c1-11-6-5-9-16(11,12-7-8-15-10-12)13(17)18-14(2,3)4/h11-12,15H,5-10H2,1-4H3/q+1
InChIKeyJWSWFHLOOHDAGQ-UHFFFAOYSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-methyl-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-carboxylate
CID 67421477
tert-butyl pyrrolidine-3-carboxylate;hydrochloride
CID 86346376
tert-butyl 3-methylpiperidine-4-carboxylate
CID 3356505
tert-butyl N-cyclobutyl-N-[(3R)-pyrrolidin-3-yl]carbamate
CID 167504034
tert-butyl (3R,4R)-3-methylpiperidine-4-carboxylate;molecular hydrogen
CID 142290710
tert-butyl N-methyl-N-(3-methylpiperidin-4-yl)carbamate
CID 53415355
tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate
CID 58332169
(E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide
CID 68733287
2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate
CID 162509085
tert-butyl (2R)-2-amino-2-[(3R)-piperidin-3-yl]acetate
CID 86307985
(1-amino-2-methylpropan-2-yl) (3R)-piperidine-3-carboxylate
CID 66760874
tert-butyl 4-hydroxypiperidine-3-carboxylate
CID 105453621

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate (CID 67421696) is tert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate is CC1CCC[N+]1(C(=O)OC(C)(C)C)C1CCNC1.
What is the InChIKey of tert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is JWSWFHLOOHDAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N2O2/c1-11-6-5-9-16(11,12-7-8-15-10-12)13(17)18-14(2,3)4/h11-12,15H,5-10H2,1-4H3/q+1.
What are the key properties of tert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate?
tert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 255.38 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 67421696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).