tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate

C15H25F2N3O3 — CID 177367575

IUPACtert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate
SMILESCc1cc(O[C@@H](C)CN(CC(F)F)C(=O)OC(C)(C)C)n(C)n1
InChIInChI=1S/C15H25F2N3O3/c1-10-7-13(19(6)18-10)22-11(2)8-20(9-12(16)17)14(21)23-15(3,4)5/h7,11-12H,8-9H2,1-6H3/t11-/m0/s1
InChIKeyDFXGMGHPGLIJOP-NSHDSACASA-N
MW333.38 g/mol
LogP3.00
Rot. Bonds6

About tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate

tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate (PubChem CID 177367575) has the molecular formula C15H25F2N3O3 and a molecular weight of 333.38 g/mol. Its IUPAC name is tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate
PubChem CID177367575
Molecular FormulaC15H25F2N3O3
Molecular Weight333.38 g/mol
Exact Mass333.19
IUPAC Nametert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate
SMILESCc1cc(O[C@@H](C)CN(CC(F)F)C(=O)OC(C)(C)C)n(C)n1
InChIInChI=1S/C15H25F2N3O3/c1-10-7-13(19(6)18-10)22-11(2)8-20(9-12(16)17)14(21)23-15(3,4)5/h7,11-12H,8-9H2,1-6H3/t11-/m0/s1
InChIKeyDFXGMGHPGLIJOP-NSHDSACASA-N
XLogP3.00
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate?
The IUPAC name of tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate (CID 177367575) is tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate is Cc1cc(O[C@@H](C)CN(CC(F)F)C(=O)OC(C)(C)C)n(C)n1.
What is the InChIKey of tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate?
The InChIKey is DFXGMGHPGLIJOP-NSHDSACASA-N. The full InChI is InChI=1S/C15H25F2N3O3/c1-10-7-13(19(6)18-10)22-11(2)8-20(9-12(16)17)14(21)23-15(3,4)5/h7,11-12H,8-9H2,1-6H3/t11-/m0/s1.
What are the key properties of tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate?
tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate has a molecular weight of 333.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate is sourced from PubChem (CID 177367575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).