ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate

C12H21F3N2O2 — CID 63382726

IUPACethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(CCN)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-2-19-11(18)9-4-7-17(8-5-9)10(3-6-16)12(13,14)15/h9-10H,2-8,16H2,1H3
InChIKeyNWVCRXBZFKJADC-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.54
Rot. Bonds5

About ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate

ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate (PubChem CID 63382726) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate
PubChem CID63382726
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Nameethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(CCN)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-2-19-11(18)9-4-7-17(8-5-9)10(3-6-16)12(13,14)15/h9-10H,2-8,16H2,1H3
InChIKeyNWVCRXBZFKJADC-UHFFFAOYSA-N
XLogP1.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl (1,4'-bipiperidine)-4-carboxylate dihydrochloride
CID 75531201
2,2,2-Trifluoroethyl piperidine-4-carboxylate hydrochloride
CID 165948089
Ethyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
CID 19622894
Methyl 1-(3-aminopropyl)piperidine-4-carboxylate
CID 39870355
Ethyl 4-fluoro-1-propan-2-ylpiperidine-4-carboxylate
CID 58547083
ethyl 1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl]piperidine-4-carboxylate
CID 58778835
Ethyl 1-(3,3,3-trifluoropropyl)piperidine-4-carboxylate
CID 59334005
Ethyl 4-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
CID 59527815
Ethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate
CID 67263556
1,1,1-Trifluoropropan-2-yl piperidine-4-carboxylate
CID 70958275
Piperidin-4-ylmethyl 2,2-difluoropropanoate
CID 71232327
Ethyl 3-fluoropiperidine-4-carboxylate
CID 105436055

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate (CID 63382726) is ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(CCN)C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate?
The InChIKey is NWVCRXBZFKJADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-2-19-11(18)9-4-7-17(8-5-9)10(3-6-16)12(13,14)15/h9-10H,2-8,16H2,1H3.
What are the key properties of ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate?
ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate has a molecular weight of 282.31 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 63382726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).