benzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

C21H20F2N2O4 — CID 162593498

IUPACbenzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H20F2N2O4/c22-21(23)11-17(19(26)28-13-15-7-3-1-4-8-15)24-12-18(21)25(20(24)27)29-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18-/m0/s1
InChIKeyRQCLXMVJBYTLND-ROUUACIJSA-N
MW402.40 g/mol
LogP3.38
Rot. Bonds6

About benzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

benzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 162593498) has the molecular formula C21H20F2N2O4 and a molecular weight of 402.40 g/mol. Its IUPAC name is benzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID162593498
Molecular FormulaC21H20F2N2O4
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Namebenzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H20F2N2O4/c22-21(23)11-17(19(26)28-13-15-7-3-1-4-8-15)24-12-18(21)25(20(24)27)29-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18-/m0/s1
InChIKeyRQCLXMVJBYTLND-ROUUACIJSA-N
XLogP3.38
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one
CID 139359935
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 140994328
benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 66870233
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 66871197
7-oxo-6-phenylmethoxy-N'-(3,3,3-trifluoropropanoyl)-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123160682
N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 140620393
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
dibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 141191716

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of benzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 162593498) is benzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for benzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of benzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is RQCLXMVJBYTLND-ROUUACIJSA-N. The full InChI is InChI=1S/C21H20F2N2O4/c22-21(23)11-17(19(26)28-13-15-7-3-1-4-8-15)24-12-18(21)25(20(24)27)29-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18-/m0/s1.
What are the key properties of benzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
benzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 162593498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).