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

C16H31N3O3 — CID 70980298

IUPACtert-butyl (2R,5S)-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
SMILESC[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1
InChIInChI=1S/C16H31N3O3/c1-12-8-17-14(9-18-6-7-21-11-13(18)2)10-19(12)15(20)22-16(3,4)5/h12-14,17H,6-11H2,1-5H3/t12-,13-,14+/m1/s1
InChIKeyMHFZTCDOQUNOMX-MCIONIFRSA-N
MW313.44 g/mol
LogP1.30
Rot. Bonds2

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

tert-butyl (2R,5S)-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 70980298) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID70980298
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl (2R,5S)-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
SMILESC[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1
InChIInChI=1S/C16H31N3O3/c1-12-8-17-14(9-18-6-7-21-11-13(18)2)10-19(12)15(20)22-16(3,4)5/h12-14,17H,6-11H2,1-5H3/t12-,13-,14+/m1/s1
InChIKeyMHFZTCDOQUNOMX-MCIONIFRSA-N
XLogP1.30
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.30
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)-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate (CID 70980298) is tert-butyl (2R,5S)-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate is C[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1.
What is the InChIKey of tert-butyl (2R,5S)-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is MHFZTCDOQUNOMX-MCIONIFRSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-12-8-17-14(9-18-6-7-21-11-13(18)2)10-19(12)15(20)22-16(3,4)5/h12-14,17H,6-11H2,1-5H3/t12-,13-,14+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl (2R,5S)-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 1.30, 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)-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 70980298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).