tert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate

C18H37N3O3 — CID 112753939

IUPACtert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate
SMILESCC(C)(N)CCNCCCOC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H37N3O3/c1-17(2,3)24-16(22)21-12-7-15(8-13-21)23-14-6-10-20-11-9-18(4,5)19/h15,20H,6-14,19H2,1-5H3
InChIKeyZEPFLGQWXDONAU-UHFFFAOYSA-N
MW343.51 g/mol
LogP2.51
Rot. Bonds8

About tert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate (PubChem CID 112753939) has the molecular formula C18H37N3O3 and a molecular weight of 343.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate
PubChem CID112753939
Molecular FormulaC18H37N3O3
Molecular Weight343.51 g/mol
Exact Mass343.28
IUPAC Nametert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate
SMILESCC(C)(N)CCNCCCOC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H37N3O3/c1-17(2,3)24-16(22)21-12-7-15(8-13-21)23-14-6-10-20-11-9-18(4,5)19/h15,20H,6-14,19H2,1-5H3
InChIKeyZEPFLGQWXDONAU-UHFFFAOYSA-N
XLogP2.51
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate
CID 107252389
tert-butyl 4-[3-(cyclobutylamino)propoxy]piperidine-1-carboxylate
CID 107252410
tert-butyl 4-(6-methoxyhexoxy)piperidine-1-carboxylate
CID 22492952
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 155783169
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethylamino]butanoic acid
CID 107252354
tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate
CID 97236036
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethoxy]acetic acid
CID 139578894
tert-butyl 4-[2-(trioxidanylsulfanyl)ethoxy]piperidine-1-carboxylate
CID 58676257
tert-butyl 4-[2-(1,1-difluoropropan-2-ylamino)ethoxy]piperidine-1-carboxylate
CID 107252356
tert-butyl 4-(2-hydroxy-2-methylpropoxy)piperidine-1-carboxylate
CID 70848320
tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate
CID 90841489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate (CID 112753939) is tert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate is CC(C)(N)CCNCCCOC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate?
The InChIKey is ZEPFLGQWXDONAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O3/c1-17(2,3)24-16(22)21-12-7-15(8-13-21)23-14-6-10-20-11-9-18(4,5)19/h15,20H,6-14,19H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate has a molecular weight of 343.51 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate is sourced from PubChem (CID 112753939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).