tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride

C31H47Cl3N4O2 — CID 159208341

IUPACtert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
SMILESC[C@@H]1CN(Cc2cccc(Cl)c2)[C@@H](C)CN1.C[C@@H]1CN(Cc2cccc(Cl)c2)[C@@H](C)CN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C18H27ClN2O2.C13H19ClN2.ClH/c1-13-11-21(17(22)23-18(3,4)5)14(2)10-20(13)12-15-7-6-8-16(19)9-15;1-10-8-16(11(2)7-15-10)9-12-4-3-5-13(14)6-12;/h6-9,13-14H,10-12H2,1-5H3;3-6,10-11,15H,7-9H2,1-2H3;1H/t13-,14+;10-,11+;/m01./s1
InChIKeyABCDZEWAZFYCPO-UFIGCPDTSA-N
MW614.10 g/mol
LogP7.11
Rot. Bonds4

About tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride

tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride (PubChem CID 159208341) has the molecular formula C31H47Cl3N4O2 and a molecular weight of 614.10 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
PubChem CID159208341
Molecular FormulaC31H47Cl3N4O2
Molecular Weight614.10 g/mol
Exact Mass612.28
IUPAC Nametert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
SMILESC[C@@H]1CN(Cc2cccc(Cl)c2)[C@@H](C)CN1.C[C@@H]1CN(Cc2cccc(Cl)c2)[C@@H](C)CN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C18H27ClN2O2.C13H19ClN2.ClH/c1-13-11-21(17(22)23-18(3,4)5)14(2)10-20(13)12-15-7-6-8-16(19)9-15;1-10-8-16(11(2)7-15-10)9-12-4-3-5-13(14)6-12;/h6-9,13-14H,10-12H2,1-5H3;3-6,10-11,15H,7-9H2,1-2H3;1H/t13-,14+;10-,11+;/m01./s1
InChIKeyABCDZEWAZFYCPO-UFIGCPDTSA-N
XLogP7.11
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.10
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride with MolForge

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Related Compounds

(2R,5S)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine
CID 71174749
tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde
CID 158645292
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 (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
(2S,5R)-1-benzyl-2,5-dimethylpiperazine
CID 23402345
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
(2S,5R)-2,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 162420387
2-chloro-N-[3-[(2,5-dimethylpiperazin-1-yl)methyl]phenyl]benzamide
CID 120905897
tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 75451803
(2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 162420385
tert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 167526461

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride?
The IUPAC name of 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) is tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride.
What is the SMILES notation for tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride?
The canonical SMILES for tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride is C[C@@H]1CN(Cc2cccc(Cl)c2)[C@@H](C)CN1.C[C@@H]1CN(Cc2cccc(Cl)c2)[C@@H](C)CN1C(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride?
The InChIKey is ABCDZEWAZFYCPO-UFIGCPDTSA-N. The full InChI is InChI=1S/C18H27ClN2O2.C13H19ClN2.ClH/c1-13-11-21(17(22)23-18(3,4)5)14(2)10-20(13)12-15-7-6-8-16(19)9-15;1-10-8-16(11(2)7-15-10)9-12-4-3-5-13(14)6-12;/h6-9,13-14H,10-12H2,1-5H3;3-6,10-11,15H,7-9H2,1-2H3;1H/t13-,14+;10-,11+;/m01./s1.
What are the key properties of tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride?
tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride has a molecular weight of 614.10 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride is sourced from PubChem (CID 159208341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).