1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine

C21H41NO — CID 58659499

IUPAC1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine
SMILESC[C@H]1C(N2CCCCC2)C(C(C)(C)C)C(C(C)(C)C)OC1(C)C
InChIInChI=1S/C21H41NO/c1-15-17(22-13-11-10-12-14-22)16(19(2,3)4)18(20(5,6)7)23-21(15,8)9/h15-18H,10-14H2,1-9H3/t15-,16?,17?,18?/m0/s1
InChIKeyPEAWQONUGBLLQD-QSBIPNOOSA-N
MW323.57 g/mol
LogP5.36
Rot. Bonds1

About 1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine

1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine (PubChem CID 58659499) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is 1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine.

Molecular Properties

Compound Name1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine
PubChem CID58659499
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Name1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine
SMILESC[C@H]1C(N2CCCCC2)C(C(C)(C)C)C(C(C)(C)C)OC1(C)C
InChIInChI=1S/C21H41NO/c1-15-17(22-13-11-10-12-14-22)16(19(2,3)4)18(20(5,6)7)23-21(15,8)9/h15-18H,10-14H2,1-9H3/t15-,16?,17?,18?/m0/s1
InChIKeyPEAWQONUGBLLQD-QSBIPNOOSA-N
XLogP5.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Butyl-4-cyclohexyl-4-propoxypiperidine
CID 3030417
1-[(3S,4R)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine
CID 58725251
(3S)-1-methyl-3-[2-methyl-2-[(5S)-5-methyloxan-3-yl]propyl]piperidine
CID 68307843
1,2,2,3-Tetramethyl-4-octadecoxypiperidine
CID 69105177
4-(3-Ethyl-2-methylheptan-2-yl)oxy-1-propan-2-ylpiperidine
CID 89728003
4-(3-Ethyl-2-methylheptan-2-yl)oxy-1-methylpiperidine
CID 89729565
9-Propan-2-yl-1-oxa-9-azaspiro[5.5]undecane
CID 90348088
3,9-Di(propan-2-yl)-1-oxa-9-azaspiro[5.5]undecane
CID 118404638
(6R,11R)-1,11-di(propan-2-yl)-9-oxa-1-azaspiro[5.5]undecane
CID 122598469
4-Methyl-1-[2-methyl-3-[4-methyl-6-(2-methylpropyl)oxan-2-yl]propyl]piperidine
CID 123141915
1,4-Dimethyl-3-[4-methyl-6-(2-methylpropyl)oxan-3-yl]piperidine
CID 123266417
3,9-Dimethyl-1-oxa-9-azaspiro[5.5]undecane
CID 123815185

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine?
The IUPAC name of 1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine (CID 58659499) is 1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine.
What is the SMILES notation for 1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine?
The canonical SMILES for 1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine is C[C@H]1C(N2CCCCC2)C(C(C)(C)C)C(C(C)(C)C)OC1(C)C.
What is the InChIKey of 1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine?
The InChIKey is PEAWQONUGBLLQD-QSBIPNOOSA-N. The full InChI is InChI=1S/C21H41NO/c1-15-17(22-13-11-10-12-14-22)16(19(2,3)4)18(20(5,6)7)23-21(15,8)9/h15-18H,10-14H2,1-9H3/t15-,16?,17?,18?/m0/s1.
What are the key properties of 1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine?
1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine has a molecular weight of 323.57 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5,6-ditert-butyl-2,2,3-trimethyloxan-4-yl]piperidine is sourced from PubChem (CID 58659499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).