tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate

C16H30N2O3 — CID 84592299

IUPACtert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NCC2CCOCC2)C1
InChIInChI=1S/C16H30N2O3/c1-16(2,3)21-15(19)18-8-4-5-14(12-18)17-11-13-6-9-20-10-7-13/h13-14,17H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyWJSMABOEOXFLIH-AWEZNQCLSA-N
MW298.43 g/mol
LogP2.40
Rot. Bonds3

About tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate

tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate (PubChem CID 84592299) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate
PubChem CID84592299
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NCC2CCOCC2)C1
InChIInChI=1S/C16H30N2O3/c1-16(2,3)21-15(19)18-8-4-5-14(12-18)17-11-13-6-9-20-10-7-13/h13-14,17H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyWJSMABOEOXFLIH-AWEZNQCLSA-N
XLogP2.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 68999639
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 167013141
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420
tert-butyl (3R)-3-(oxane-4-carbonylamino)piperidine-1-carboxylate
CID 53256460
tert-butyl 3-[(4-methyloxan-4-yl)methylamino]piperidine-1-carboxylate
CID 103949364
tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 103745414
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl 4-(oxolan-3-ylmethylamino)piperidine-1-carboxylate
CID 60920457
tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate
CID 115696340
tert-butyl 3-(cyclohexylmethylamino)azetidine-1-carboxylate
CID 63302844
tert-butyl 4-[[(1-ethylpiperidin-3-yl)amino]methyl]piperidine-1-carboxylate
CID 103730187

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate (CID 84592299) is tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NCC2CCOCC2)C1.
What is the InChIKey of tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate?
The InChIKey is WJSMABOEOXFLIH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-16(2,3)21-15(19)18-8-4-5-14(12-18)17-11-13-6-9-20-10-7-13/h13-14,17H,4-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate?
tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 84592299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).