benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C16H19NO3S — CID 70515752

IUPACbenzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCS[C@H]1CC2CC(=O)N2[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO3S/c1-2-21-13-8-12-9-14(18)17(12)15(13)16(19)20-10-11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3/t12?,13-,15-/m0/s1
InChIKeyWAHSERYEQCANMV-MHEXWIEDSA-N
MW305.40 g/mol
LogP2.22
Rot. Bonds5

About benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70515752) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70515752
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namebenzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCS[C@H]1CC2CC(=O)N2[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO3S/c1-2-21-13-8-12-9-14(18)17(12)15(13)16(19)20-10-11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3/t12?,13-,15-/m0/s1
InChIKeyWAHSERYEQCANMV-MHEXWIEDSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20526355
(4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525010
(4-nitrophenyl)methyl 3-(2-acetyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70526131
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
(4-nitrophenyl)methyl (2S,3R)-3-[2-(methylcarbamoyloxy)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70526450
(4-nitrophenyl)methyl 6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525762
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70515283
1-O-benzyl 2-O-ethyl (2S,3S,5S)-3,5-diformylpyrrolidine-1,2-dicarboxylate
CID 16719532
benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 101425817
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70515752) is benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCS[C@H]1CC2CC(=O)N2[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is WAHSERYEQCANMV-MHEXWIEDSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-2-21-13-8-12-9-14(18)17(12)15(13)16(19)20-10-11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3/t12?,13-,15-/m0/s1.
What are the key properties of benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70515752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).