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

C24H39N3O3 — CID 167526461

IUPACtert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](CN2CCOCC2(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H39N3O3/c1-19-14-25(15-20-10-8-7-9-11-20)21(16-26-12-13-29-18-24(26,5)6)17-27(19)22(28)30-23(2,3)4/h7-11,19,21H,12-18H2,1-6H3/t19-,21+/m1/s1
InChIKeyPTOGWYMPPDXCBF-CTNGQTDRSA-N
MW417.59 g/mol
LogP3.61
Rot. Bonds4

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

tert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 167526461) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID167526461
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Nametert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](CN2CCOCC2(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H39N3O3/c1-19-14-25(15-20-10-8-7-9-11-20)21(16-26-12-13-29-18-24(26,5)6)17-27(19)22(28)30-23(2,3)4/h7-11,19,21H,12-18H2,1-6H3/t19-,21+/m1/s1
InChIKeyPTOGWYMPPDXCBF-CTNGQTDRSA-N
XLogP3.61
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate
CID 167526750
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 70981690
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 118557768
tert-butyl 4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 71096758
tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 159208341
tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 134340551
tert-butyl 3,3-dibenzylmorpholine-4-carboxylate
CID 70061037

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate (CID 167526461) is tert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(Cc2ccccc2)[C@@H](CN2CCOCC2(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is PTOGWYMPPDXCBF-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-19-14-25(15-20-10-8-7-9-11-20)21(16-26-12-13-29-18-24(26,5)6)17-27(19)22(28)30-23(2,3)4/h7-11,19,21H,12-18H2,1-6H3/t19-,21+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 417.59 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 167526461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).