ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

C12H19F4N3O5 — CID 68598102

IUPACethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](N)CF)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18FN3O3.C2HF3O2/c1-2-17-10(16)14-5-3-13(4-6-14)9(15)8(12)7-11;3-2(4,5)1(6)7/h8H,2-7,12H2,1H3;(H,6,7)/t8-;/m0./s1
InChIKeyANJADOAAUHLROC-QRPNPIFTSA-N
MW361.29 g/mol
LogP0.22
Rot. Bonds3

About ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 68598102) has the molecular formula C12H19F4N3O5 and a molecular weight of 361.29 g/mol. Its IUPAC name is ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID68598102
Molecular FormulaC12H19F4N3O5
Molecular Weight361.29 g/mol
Exact Mass361.13
IUPAC Nameethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](N)CF)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18FN3O3.C2HF3O2/c1-2-17-10(16)14-5-3-13(4-6-14)9(15)8(12)7-11;3-2(4,5)1(6)7/h8H,2-7,12H2,1H3;(H,6,7)/t8-;/m0./s1
InChIKeyANJADOAAUHLROC-QRPNPIFTSA-N
XLogP0.22
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid 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

2-amino-N,N-dipropylpropanamide;2,2,2-trifluoroacetic acid
CID 19827986
butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66651433
butyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate
CID 66651435
butyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66712921
butyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66735446
Piperazine-1-carboxylic acid butyl ester trifluoroacetate
CID 66854479
4-(2-Amino-3-fluoro-butyryl)-piperazine-1-carboxylic acid propyl ester
CID 66854572
4-((S)-2-Amino-4,4,4-trifluoro-butyryl)-piperazine-1-carboxylic acid propyl ester
CID 66854617
Propyl 4-(2-amino-4,4,4-trifluorobutanoyl)piperazine-1-carboxylate
CID 66854618
4-((R)-2-Amino-3-fluoro-propionyl)-piperazine-1-carboxylic acid ethyl ester
CID 66855318
Ethyl 4-(2-amino-3-fluoropropanoyl)piperazine-1-carboxylate
CID 66855319
Propyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66855426

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 68598102) is ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)N1CCN(C(=O)[C@@H](N)CF)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ANJADOAAUHLROC-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H18FN3O3.C2HF3O2/c1-2-17-10(16)14-5-3-13(4-6-14)9(15)8(12)7-11;3-2(4,5)1(6)7/h8H,2-7,12H2,1H3;(H,6,7)/t8-;/m0./s1.
What are the key properties of ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 361.29 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68598102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).