tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate

C13H25N2O2+ — CID 177067993

IUPACtert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([CH+]CCN)CC1
InChIInChI=1S/C13H25N2O2/c1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14/h5,11H,4,6-10,14H2,1-3H3/q+1
InChIKeyYYZFXWUNJZMNCO-UHFFFAOYSA-N
MW241.35 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate

tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate (PubChem CID 177067993) has the molecular formula C13H25N2O2+ and a molecular weight of 241.35 g/mol. Its IUPAC name is tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate
PubChem CID177067993
Molecular FormulaC13H25N2O2+
Molecular Weight241.35 g/mol
Exact Mass241.19
IUPAC Nametert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([CH+]CCN)CC1
InChIInChI=1S/C13H25N2O2/c1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14/h5,11H,4,6-10,14H2,1-3H3/q+1
InChIKeyYYZFXWUNJZMNCO-UHFFFAOYSA-N
XLogP2.19
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate
CID 84815847
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl 4-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 11701760
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
CID 174823448
tert-butyl 4-(4-amino-1-fluorobutan-2-yl)piperidine-1-carboxylate
CID 115050841
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
CID 124523400
tert-butyl 4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxylate
CID 59560785
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate
CID 45072279

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate (CID 177067993) is tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([CH+]CCN)CC1.
What is the InChIKey of tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate?
The InChIKey is YYZFXWUNJZMNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2O2/c1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14/h5,11H,4,6-10,14H2,1-3H3/q+1.
What are the key properties of tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate?
tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate has a molecular weight of 241.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate is sourced from PubChem (CID 177067993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).