tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate

C15H31N3O3 — CID 126847200

IUPACtert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(CNCCCCN)CC1
InChIInChI=1S/C15H31N3O3/c1-14(2,3)21-13(19)18-10-6-15(20,7-11-18)12-17-9-5-4-8-16/h17,20H,4-12,16H2,1-3H3
InChIKeyKXTOBOASBQFUJD-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.08
Rot. Bonds6

About tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 126847200) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID126847200
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Nametert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(CNCCCCN)CC1
InChIInChI=1S/C15H31N3O3/c1-14(2,3)21-13(19)18-10-6-15(20,7-11-18)12-17-9-5-4-8-16/h17,20H,4-12,16H2,1-3H3
InChIKeyKXTOBOASBQFUJD-UHFFFAOYSA-N
XLogP1.08
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.08
H-Bond Donors ≤ 53
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-hydroxy-4-(propylaminomethyl)piperidine-1-carboxylate
CID 90021748
tert-butyl 4-hydroxy-4-[(2-methylpropylamino)methyl]piperidine-1-carboxylate
CID 54250356
tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate
CID 107254670
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
CID 56698914
tert-butyl 4-hydroxy-4-[(pyrazin-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 126847305
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 4-hydroxy-4-(nitrosomethyl)piperidine-1-carboxylate
CID 142979907
tert-butyl 4-hydroxy-4-[(morpholin-4-ylamino)methyl]piperidine-1-carboxylate
CID 126847247
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl 3-(aminooxymethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 105490874
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-(2,2-difluoroethyl)-4-hydroxypiperidine-1-carboxylate
CID 170341437

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate (CID 126847200) is tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(CNCCCCN)CC1.
What is the InChIKey of tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is KXTOBOASBQFUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-14(2,3)21-13(19)18-10-6-15(20,7-11-18)12-17-9-5-4-8-16/h17,20H,4-12,16H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 126847200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).