tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate

C16H32N2O2 — CID 139389032

IUPACtert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate
SMILESCNCCCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1
InChIInChI=1S/C16H32N2O2/c1-15(2,3)20-14(19)18-12-13(11-16(18,4)5)9-7-8-10-17-6/h13,17H,7-12H2,1-6H3
InChIKeyIZTMEDVMFLMRKS-UHFFFAOYSA-N
MW284.44 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate

tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate (PubChem CID 139389032) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate
PubChem CID139389032
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Nametert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate
SMILESCNCCCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1
InChIInChI=1S/C16H32N2O2/c1-15(2,3)20-14(19)18-12-13(11-16(18,4)5)9-7-8-10-17-6/h13,17H,7-12H2,1-6H3
InChIKeyIZTMEDVMFLMRKS-UHFFFAOYSA-N
XLogP3.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389237
tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
CID 175729197
tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428432
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-N-methylbutan-1-amine
CID 171473066
tert-butyl 4-[4-(3-aminosulfanylpyrazol-1-yl)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428627
tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428354
tert-butyl 4-[5-(5-aminosulfanyl-2-pyridinyl)pentyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428386
tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide
CID 158303204

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate (CID 139389032) is tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate is CNCCCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate?
The InChIKey is IZTMEDVMFLMRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-15(2,3)20-14(19)18-12-13(11-16(18,4)5)9-7-8-10-17-6/h13,17H,7-12H2,1-6H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate?
tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate has a molecular weight of 284.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139389032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).