methyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid

C15H18ClF3N2O4 — CID 66876914

IUPACmethyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H]1CNCCN1Cc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17ClN2O2.C2HF3O2/c1-18-13(17)12-8-15-6-7-16(12)9-10-2-4-11(14)5-3-10;3-2(4,5)1(6)7/h2-5,12,15H,6-9H2,1H3;(H,6,7)/t12-;/m1./s1
InChIKeySUCFWXQWEAYYHU-UTONKHPSSA-N
MW382.77 g/mol
LogP1.92
Rot. Bonds3

About methyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 66876914) has the molecular formula C15H18ClF3N2O4 and a molecular weight of 382.77 g/mol. Its IUPAC name is methyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID66876914
Molecular FormulaC15H18ClF3N2O4
Molecular Weight382.77 g/mol
Exact Mass382.09
IUPAC Namemethyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H]1CNCCN1Cc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17ClN2O2.C2HF3O2/c1-18-13(17)12-8-15-6-7-16(12)9-10-2-4-11(14)5-3-10;3-2(4,5)1(6)7/h2-5,12,15H,6-9H2,1H3;(H,6,7)/t12-;/m1./s1
InChIKeySUCFWXQWEAYYHU-UTONKHPSSA-N
XLogP1.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536498
4-Morpholineacetamide, N-(p-chlorobenzyl)-alpha-methyl-, monohydrochloride
CID 121409
4-(6-Chloro-2-fluoro-3-methylbenzyl)-1-methylpiperazine-2-carboxylic acid
CID 56706471
4-(4-Chlorobenzyl)-1-methylpiperazine-2-carboxylic acid
CID 56711980
Methyl 2-(((4-chlorophenyl)methyl)amino)-2-methylpropanoate
CID 43725880
methyl N-{[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}-N-methylglycinate
CID 45197125
methyl N-{[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}-N-methylglycinate
CID 45204913
2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid
CID 56834899
(2S)-2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]propanoic acid
CID 76330279
(2R)-2-acetamido-N-[(4-chlorophenyl)methyl]-3-(difluoromethoxy)propanamide
CID 16214900
1-(4-Chlorobenzyl)piperidin-4-amine 2,2,2-trifluoroacetate
CID 16254340
[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid
CID 68419207

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 66876914) is methyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@H]1CNCCN1Cc1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is SUCFWXQWEAYYHU-UTONKHPSSA-N. The full InChI is InChI=1S/C13H17ClN2O2.C2HF3O2/c1-18-13(17)12-8-15-6-7-16(12)9-10-2-4-11(14)5-3-10;3-2(4,5)1(6)7/h2-5,12,15H,6-9H2,1H3;(H,6,7)/t12-;/m1./s1.
What are the key properties of methyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 382.77 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66876914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).