benzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate

C21H25F3N2O5 — CID 87985480

IUPACbenzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)[C@@H]1CCCC[C@H]1N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H25F3N2O5/c22-21(23,24)19(28)31-18(27)16-8-4-5-9-17(16)25-10-12-26(13-11-25)20(29)30-14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17-/m1/s1
InChIKeyPFVJSWIVPRMUOH-IAGOWNOFSA-N
MW442.43 g/mol
LogP3.13
Rot. Bonds4

About benzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate

benzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate (PubChem CID 87985480) has the molecular formula C21H25F3N2O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is benzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate
PubChem CID87985480
Molecular FormulaC21H25F3N2O5
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Namebenzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)[C@@H]1CCCC[C@H]1N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H25F3N2O5/c22-21(23,24)19(28)31-18(27)16-8-4-5-9-17(16)25-10-12-26(13-11-25)20(29)30-14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17-/m1/s1
InChIKeyPFVJSWIVPRMUOH-IAGOWNOFSA-N
XLogP3.13
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 173210055
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
benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate
CID 70843461
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate
CID 129196194
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-fluoro-5-oxoazocane-1-carboxylate
CID 122547365
trans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid
CID 59991971

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate (CID 87985480) is benzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate is O=C(OC(=O)C(F)(F)F)[C@@H]1CCCC[C@H]1N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate?
The InChIKey is PFVJSWIVPRMUOH-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H25F3N2O5/c22-21(23,24)19(28)31-18(27)16-8-4-5-9-17(16)25-10-12-26(13-11-25)20(29)30-14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17-/m1/s1.
What are the key properties of benzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate?
benzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate has a molecular weight of 442.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1R,2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylcyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 87985480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).