trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C21H27F3N2O6 — CID 173210055

IUPACtrans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@H]1CCCC[C@H]1N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H26N2O4.C2HF3O2/c22-18(23)16-8-4-5-9-17(16)20-10-12-21(13-11-20)19(24)25-14-15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-3,6-7,16-17H,4-5,8-14H2,(H,22,23);(H,6,7)/t16-,17-;/m1./s1
InChIKeyYXDJUPNHBYJFAL-GBNZRNLASA-N
MW460.45 g/mol
LogP3.22
Rot. Bonds4

About trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 173210055) has the molecular formula C21H27F3N2O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID173210055
Molecular FormulaC21H27F3N2O6
Molecular Weight460.45 g/mol
Exact Mass460.18
IUPAC Nametrans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@H]1CCCC[C@H]1N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H26N2O4.C2HF3O2/c22-18(23)16-8-4-5-9-17(16)20-10-12-21(13-11-20)19(24)25-14-15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-3,6-7,16-17H,4-5,8-14H2,(H,22,23);(H,6,7)/t16-,17-;/m1./s1
InChIKeyYXDJUPNHBYJFAL-GBNZRNLASA-N
XLogP3.22
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

benzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate
CID 87985480
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
benzyl aziridine-1-carboxylate;silane
CID 158496499
trans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid
CID 59991971
(2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 59992050
benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate
CID 70843461
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 159381480
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 173210055) is trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)[C@@H]1CCCC[C@H]1N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YXDJUPNHBYJFAL-GBNZRNLASA-N. The full InChI is InChI=1S/C19H26N2O4.C2HF3O2/c22-18(23)16-8-4-5-9-17(16)20-10-12-21(13-11-20)19(24)25-14-15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-3,6-7,16-17H,4-5,8-14H2,(H,22,23);(H,6,7)/t16-,17-;/m1./s1.
What are the key properties of trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173210055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).