tert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate

C17H33NO4 — CID 134382408

IUPACtert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(CCCCO)C1CC(CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO4/c1-13(7-5-6-10-19)15-11-14(12-20)8-9-18(15)16(21)22-17(2,3)4/h13-15,19-20H,5-12H2,1-4H3
InChIKeySNNPECPUOORZTC-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.79
Rot. Bonds6

About tert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 134382408) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is tert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID134382408
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Nametert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(CCCCO)C1CC(CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO4/c1-13(7-5-6-10-19)15-11-14(12-20)8-9-18(15)16(21)22-17(2,3)4/h13-15,19-20H,5-12H2,1-4H3
InChIKeySNNPECPUOORZTC-UHFFFAOYSA-N
XLogP2.79
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.79
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

tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate
CID 172691809
tert-butyl 5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 135394930
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl 2-hexan-2-yl-3-hydroxypyrrolidine-1-carboxylate
CID 167310683
tert-butyl (2R,4R)-2-[(1S)-1,2-dihydroxyethyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carboxylate
CID 102407929
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate
CID 97173185
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl (2R)-2-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]piperidine-1-carboxylate
CID 97174956
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
CID 59277644
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate (CID 134382408) is tert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate is CC(CCCCO)C1CC(CO)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is SNNPECPUOORZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-13(7-5-6-10-19)15-11-14(12-20)8-9-18(15)16(21)22-17(2,3)4/h13-15,19-20H,5-12H2,1-4H3.
What are the key properties of tert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 315.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-hydroxyhexan-2-yl)-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 134382408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).