tert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate

C17H34N2O3 — CID 134835812

IUPACtert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate
SMILESCCCCCCC[C@@H]1CC(N)C(O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O3/c1-5-6-7-8-9-10-13-11-14(18)15(20)12-19(13)16(21)22-17(2,3)4/h13-15,20H,5-12,18H2,1-4H3/t13-,14?,15?/m1/s1
InChIKeyXEMRQJZQHUNNJF-WLYUNCDWSA-N
MW314.47 g/mol
LogP3.04
Rot. Bonds6

About tert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate

tert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate (PubChem CID 134835812) has the molecular formula C17H34N2O3 and a molecular weight of 314.47 g/mol. Its IUPAC name is tert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate
PubChem CID134835812
Molecular FormulaC17H34N2O3
Molecular Weight314.47 g/mol
Exact Mass314.26
IUPAC Nametert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate
SMILESCCCCCCC[C@@H]1CC(N)C(O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O3/c1-5-6-7-8-9-10-13-11-14(18)15(20)12-19(13)16(21)22-17(2,3)4/h13-15,20H,5-12,18H2,1-4H3/t13-,14?,15?/m1/s1
InChIKeyXEMRQJZQHUNNJF-WLYUNCDWSA-N
XLogP3.04
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

rac-tert-butyl (3R,4R)-4-amino-3-hydroxypiperidine-1-carboxylate
CID 10727458
(3S,4R)-tert-Butyl 4-amino-3-hydroxypiperidine-1-carboxylate
CID 67372954
Tert-butyl cis-4-amino-3-hydroxy-piperidine-1-carboxylate
CID 86657841
tert-butyl N-[(2S,3S)-1-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate
CID 162655526
tert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate
CID 162655826
tert-butyl N-[(2S,3S)-1-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate
CID 162669861
tert-Butyl (2S,4R)-rel-4-amino-2-(hydroxymethyl)piperidine-1-carboxylate
CID 124703608
1-Piperidinecarboxylic acid, 4-amino-2-(hydroxymethyl)-, 1,1-dimethylethyl ester, (2R,4S)-rel-
CID 131632226
Tert-butyl 4-amino-3-hydroxypiperidine-1-carboxylate hydrochloride
CID 137698556
Ethyl cis-4-amino-3-hydroxypiperidine-1-carboxylate
CID 21149598
tert-butyl (2S)-2-[(1S)-1-hydroxypropyl]piperidine-1-carboxylate
CID 10377133
tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]piperidine-1-carboxylate
CID 14684571

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate (CID 134835812) is tert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate is CCCCCCC[C@@H]1CC(N)C(O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate?
The InChIKey is XEMRQJZQHUNNJF-WLYUNCDWSA-N. The full InChI is InChI=1S/C17H34N2O3/c1-5-6-7-8-9-10-13-11-14(18)15(20)12-19(13)16(21)22-17(2,3)4/h13-15,20H,5-12,18H2,1-4H3/t13-,14?,15?/m1/s1.
What are the key properties of tert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate?
tert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate has a molecular weight of 314.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 134835812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).