ethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate

C12H19F3N2O3 — CID 112543848

IUPACethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CC(CC(F)(F)F)CN(C(C)=O)C1
InChIInChI=1S/C12H19F3N2O3/c1-3-20-11(19)16-10-4-9(5-12(13,14)15)6-17(7-10)8(2)18/h9-10H,3-7H2,1-2H3,(H,16,19)
InChIKeyRBHADDHVOUQREB-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.92
Rot. Bonds3

About ethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate

ethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate (PubChem CID 112543848) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is ethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate
PubChem CID112543848
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Nameethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CC(CC(F)(F)F)CN(C(C)=O)C1
InChIInChI=1S/C12H19F3N2O3/c1-3-20-11(19)16-10-4-9(5-12(13,14)15)6-17(7-10)8(2)18/h9-10H,3-7H2,1-2H3,(H,16,19)
InChIKeyRBHADDHVOUQREB-UHFFFAOYSA-N
XLogP1.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[1-methyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate
CID 112543642
ethyl N-[1-acetyl-5-(3-hydroxypropyl)piperidin-3-yl]carbamate
CID 112543842
methyl 3-(ethoxycarbonylamino)-5-(2-hydroxyethyl)piperidine-1-carboxylate
CID 112543786
methyl 2-[1-carbamoyl-5-(ethoxycarbonylamino)piperidin-3-yl]acetate
CID 112543814
methyl 3-butyl-5-(ethoxycarbonylamino)piperidine-1-carboxylate
CID 112543780
methyl N-[1-(2-aminoethyl)-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate
CID 112543603
1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone
CID 83993688
1-[3-(2,2-dimethylpropyl)-5-(methylamino)piperidin-1-yl]ethanone
CID 83989732
N-(1-acetyl-5-ethylpiperidin-3-yl)acetamide
CID 112541798
ethyl N-[1-butan-2-yl-5-(2,2-dimethylpropyl)piperidin-3-yl]carbamate
CID 112543950
ethyl N-[5-(3-hydroxypropyl)-1-propanoylpiperidin-3-yl]carbamate
CID 112543863
ethyl 3-(cyclopropylmethyl)-5-(methoxycarbonylamino)piperidine-1-carboxylate
CID 112543155

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate?
The IUPAC name of ethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate (CID 112543848) is ethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate is CCOC(=O)NC1CC(CC(F)(F)F)CN(C(C)=O)C1.
What is the InChIKey of ethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate?
The InChIKey is RBHADDHVOUQREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-20-11(19)16-10-4-9(5-12(13,14)15)6-17(7-10)8(2)18/h9-10H,3-7H2,1-2H3,(H,16,19).
What are the key properties of ethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate?
ethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate has a molecular weight of 296.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-acetyl-5-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 112543848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).