tert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C19H26F2N2O3 — CID 177333600

IUPACtert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C(O)C(F)F)N2Cc1ccccc1
InChIInChI=1S/C19H26F2N2O3/c1-19(2,3)26-18(25)23-11-13-9-14(23)15(16(24)17(20)21)22(13)10-12-7-5-4-6-8-12/h4-8,13-17,24H,9-11H2,1-3H3/t13-,14-,15?,16?/m0/s1
InChIKeyFXRUSTHDJVRCFR-FXQLRMTLSA-N
MW368.42 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 177333600) has the molecular formula C19H26F2N2O3 and a molecular weight of 368.42 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID177333600
Molecular FormulaC19H26F2N2O3
Molecular Weight368.42 g/mol
Exact Mass368.19
IUPAC Nametert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C(O)C(F)F)N2Cc1ccccc1
InChIInChI=1S/C19H26F2N2O3/c1-19(2,3)26-18(25)23-11-13-9-14(23)15(16(24)17(20)21)22(13)10-12-7-5-4-6-8-12/h4-8,13-17,24H,9-11H2,1-3H3/t13-,14-,15?,16?/m0/s1
InChIKeyFXRUSTHDJVRCFR-FXQLRMTLSA-N
XLogP2.87
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 177333600) is tert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C(O)C(F)F)N2Cc1ccccc1.
What is the InChIKey of tert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FXRUSTHDJVRCFR-FXQLRMTLSA-N. The full InChI is InChI=1S/C19H26F2N2O3/c1-19(2,3)26-18(25)23-11-13-9-14(23)15(16(24)17(20)21)22(13)10-12-7-5-4-6-8-12/h4-8,13-17,24H,9-11H2,1-3H3/t13-,14-,15?,16?/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 368.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 177333600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).