tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate

C17H33N3O3 — CID 90102002

IUPACtert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN[C@@H](CN2[C@H](C)COC[C@H]2C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O3/c1-12-7-18-15(8-19-13(2)10-22-11-14(19)3)9-20(12)16(21)23-17(4,5)6/h12-15,18H,7-11H2,1-6H3/t12-,13-,14-,15+/m1/s1
InChIKeyFWFXRCSIHKJGJC-TUVASFSCSA-N
MW327.47 g/mol
LogP1.69
Rot. Bonds2

About tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 90102002) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID90102002
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Nametert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN[C@@H](CN2[C@H](C)COC[C@H]2C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O3/c1-12-7-18-15(8-19-13(2)10-22-11-14(19)3)9-20(12)16(21)23-17(4,5)6/h12-15,18H,7-11H2,1-6H3/t12-,13-,14-,15+/m1/s1
InChIKeyFWFXRCSIHKJGJC-TUVASFSCSA-N
XLogP1.69
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 90102002) is tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN[C@@H](CN2[C@H](C)COC[C@H]2C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is FWFXRCSIHKJGJC-TUVASFSCSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-12-7-18-15(8-19-13(2)10-22-11-14(19)3)9-20(12)16(21)23-17(4,5)6/h12-15,18H,7-11H2,1-6H3/t12-,13-,14-,15+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90102002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).