methyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate

C14H18F3N3O3 — CID 124881083

IUPACmethyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCN([C@@H](C)C(F)(F)F)CC2)[nH]1
InChIInChI=1S/C14H18F3N3O3/c1-9(14(15,16)17)19-5-7-20(8-6-19)12(21)10-3-4-11(18-10)13(22)23-2/h3-4,9,18H,5-8H2,1-2H3/t9-/m0/s1
InChIKeyZPVXGJZQALRQNR-VIFPVBQESA-N
MW333.31 g/mol
LogP1.51
Rot. Bonds3

About methyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate

methyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate (PubChem CID 124881083) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is methyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate
PubChem CID124881083
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Namemethyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCN([C@@H](C)C(F)(F)F)CC2)[nH]1
InChIInChI=1S/C14H18F3N3O3/c1-9(14(15,16)17)19-5-7-20(8-6-19)12(21)10-3-4-11(18-10)13(22)23-2/h3-4,9,18H,5-8H2,1-2H3/t9-/m0/s1
InChIKeyZPVXGJZQALRQNR-VIFPVBQESA-N
XLogP1.51
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate (CID 124881083) is methyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(C(=O)N2CCN([C@@H](C)C(F)(F)F)CC2)[nH]1.
What is the InChIKey of methyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate?
The InChIKey is ZPVXGJZQALRQNR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-9(14(15,16)17)19-5-7-20(8-6-19)12(21)10-3-4-11(18-10)13(22)23-2/h3-4,9,18H,5-8H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate?
methyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate has a molecular weight of 333.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carbonyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 124881083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).