tert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide

C20H30F3N3O5 — CID 142189542

IUPACtert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide
SMILESC#CC[C@@H]1C[C@@H](CN2CCN(C(=O)OC(C)(C)C)CC2)OC1=O.O=CNCC(F)(F)F
InChIInChI=1S/C17H26N2O4.C3H4F3NO/c1-5-6-13-11-14(22-15(13)20)12-18-7-9-19(10-8-18)16(21)23-17(2,3)4;4-3(5,6)1-7-2-8/h1,13-14H,6-12H2,2-4H3;2H,1H2,(H,7,8)/t13-,14+;/m1./s1
InChIKeyVRAOBGHOAMBLNP-DFQHDRSWSA-N
MW449.47 g/mol
LogP1.79
Rot. Bonds5

About tert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide

tert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide (PubChem CID 142189542) has the molecular formula C20H30F3N3O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is tert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide.

Molecular Properties

Compound Nametert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide
PubChem CID142189542
Molecular FormulaC20H30F3N3O5
Molecular Weight449.47 g/mol
Exact Mass449.21
IUPAC Nametert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide
SMILESC#CC[C@@H]1C[C@@H](CN2CCN(C(=O)OC(C)(C)C)CC2)OC1=O.O=CNCC(F)(F)F
InChIInChI=1S/C17H26N2O4.C3H4F3NO/c1-5-6-13-11-14(22-15(13)20)12-18-7-9-19(10-8-18)16(21)23-17(2,3)4;4-3(5,6)1-7-2-8/h1,13-14H,6-12H2,2-4H3;2H,1H2,(H,7,8)/t13-,14+;/m1./s1
InChIKeyVRAOBGHOAMBLNP-DFQHDRSWSA-N
XLogP1.79
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide 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

tert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide
CID 142065625
tert-butyl 4-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylate
CID 99646556
tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride
CID 56965527
tert-butyl 4-prop-2-ynylidenepiperidine-1-carboxylate
CID 86661548
tert-butyl 4-(3-hydroxy-2,2-dimethylpropyl)piperazine-1-carboxylate
CID 15718283
tert-butyl 4-ethylpiperazine-1-carboxylate;formic acid
CID 170976729
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate
CID 121294490
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67294567
tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid
CID 177206758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide?
The IUPAC name of tert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide (CID 142189542) is tert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide.
What is the SMILES notation for tert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide?
The canonical SMILES for tert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide is C#CC[C@@H]1C[C@@H](CN2CCN(C(=O)OC(C)(C)C)CC2)OC1=O.O=CNCC(F)(F)F.
What is the InChIKey of tert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide?
The InChIKey is VRAOBGHOAMBLNP-DFQHDRSWSA-N. The full InChI is InChI=1S/C17H26N2O4.C3H4F3NO/c1-5-6-13-11-14(22-15(13)20)12-18-7-9-19(10-8-18)16(21)23-17(2,3)4;4-3(5,6)1-7-2-8/h1,13-14H,6-12H2,2-4H3;2H,1H2,(H,7,8)/t13-,14+;/m1./s1.
What are the key properties of tert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide?
tert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide has a molecular weight of 449.47 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide is sourced from PubChem (CID 142189542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).