tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate

C14H21F2N3O3 — CID 52951138

IUPACtert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(C(F)F)on1
InChIInChI=1S/C14H21F2N3O3/c1-9-8-18(13(20)21-14(2,3)4)5-6-19(9)11-7-10(12(15)16)22-17-11/h7,9,12H,5-6,8H2,1-4H3/t9-/m1/s1
InChIKeyMDIOQXIJZJULDR-SECBINFHSA-N
MW317.34 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 52951138) has the molecular formula C14H21F2N3O3 and a molecular weight of 317.34 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate
PubChem CID52951138
Molecular FormulaC14H21F2N3O3
Molecular Weight317.34 g/mol
Exact Mass317.16
IUPAC Nametert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(C(F)F)on1
InChIInChI=1S/C14H21F2N3O3/c1-9-8-18(13(20)21-14(2,3)4)5-6-19(9)11-7-10(12(15)16)22-17-11/h7,9,12H,5-6,8H2,1-4H3/t9-/m1/s1
InChIKeyMDIOQXIJZJULDR-SECBINFHSA-N
XLogP3.06
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-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

tert-butyl (3R)-3-methyl-4-(6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849469
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl (3R)-3-methyl-4-[6-(oxan-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 126850150
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3R)-4-(6-cyclopropylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849486
tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
CID 124559663
tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849836
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 175925127
tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849511

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate (CID 52951138) is tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(C(F)F)on1.
What is the InChIKey of tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is MDIOQXIJZJULDR-SECBINFHSA-N. The full InChI is InChI=1S/C14H21F2N3O3/c1-9-8-18(13(20)21-14(2,3)4)5-6-19(9)11-7-10(12(15)16)22-17-11/h7,9,12H,5-6,8H2,1-4H3/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 52951138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).