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

C21H34N4O2 — CID 169115828

IUPACtert-butyl (2S,5R)-5-methyl-2-[3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2cccc(N3CCN(C)CC3)c2)CN1
InChIInChI=1S/C21H34N4O2/c1-16-15-25(20(26)27-21(2,3)4)19(14-22-16)17-7-6-8-18(13-17)24-11-9-23(5)10-12-24/h6-8,13,16,19,22H,9-12,14-15H2,1-5H3/t16-,19-/m1/s1
InChIKeyRXFMDQSHTPBNSY-VQIMIIECSA-N
MW374.53 g/mol
LogP2.71
Rot. Bonds2

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

tert-butyl (2S,5R)-5-methyl-2-[3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate (PubChem CID 169115828) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-methyl-2-[3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-5-methyl-2-[3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate
PubChem CID169115828
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Nametert-butyl (2S,5R)-5-methyl-2-[3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2cccc(N3CCN(C)CC3)c2)CN1
InChIInChI=1S/C21H34N4O2/c1-16-15-25(20(26)27-21(2,3)4)19(14-22-16)17-7-6-8-18(13-17)24-11-9-23(5)10-12-24/h6-8,13,16,19,22H,9-12,14-15H2,1-5H3/t16-,19-/m1/s1
InChIKeyRXFMDQSHTPBNSY-VQIMIIECSA-N
XLogP2.71
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one
CID 175924754
tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
tert-butyl (2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;(1-methylcyclopropyl)-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]methanone
CID 175924708
(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 154574539
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
CID 175470996
tert-butyl (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
CID 166624874
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 87111482
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-5-methyl-2-[3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-5-methyl-2-[3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate (CID 169115828) is tert-butyl (2S,5R)-5-methyl-2-[3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-5-methyl-2-[3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-5-methyl-2-[3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2cccc(N3CCN(C)CC3)c2)CN1.
What is the InChIKey of tert-butyl (2S,5R)-5-methyl-2-[3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is RXFMDQSHTPBNSY-VQIMIIECSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-16-15-25(20(26)27-21(2,3)4)19(14-22-16)17-7-6-8-18(13-17)24-11-9-23(5)10-12-24/h6-8,13,16,19,22H,9-12,14-15H2,1-5H3/t16-,19-/m1/s1.
What are the key properties of tert-butyl (2S,5R)-5-methyl-2-[3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate?
tert-butyl (2S,5R)-5-methyl-2-[3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-5-methyl-2-[3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 169115828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).