benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H23NO3S — CID 20526355

IUPACbenzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)SC1CC2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO3S/c1-18(2,3)23-14-9-13-10-15(20)19(13)16(14)17(21)22-11-12-7-5-4-6-8-12/h4-8,13-14,16H,9-11H2,1-3H3
InChIKeyHTWMNKSTJRTMHR-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.00
Rot. Bonds4

About benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 20526355) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID20526355
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Namebenzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)SC1CC2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO3S/c1-18(2,3)23-14-9-13-10-15(20)19(13)16(14)17(21)22-11-12-7-5-4-6-8-12/h4-8,13-14,16H,9-11H2,1-3H3
InChIKeyHTWMNKSTJRTMHR-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70515752
(4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525010
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
(4-nitrophenyl)methyl 3-(2-acetyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70526131
(4-nitrophenyl)methyl 3-[2-(dimethylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525386
(4-nitrophenyl)methyl (2S,3R)-3-[2-(methylcarbamoyloxy)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70526450
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617309
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617308
benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate
CID 10947212
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
CID 101396107

Frequently Asked Questions

What is the IUPAC name of benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 20526355) is benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)SC1CC2CC(=O)N2C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is HTWMNKSTJRTMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-18(2,3)23-14-9-13-10-15(20)19(13)16(14)17(21)22-11-12-7-5-4-6-8-12/h4-8,13-14,16H,9-11H2,1-3H3.
What are the key properties of benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 333.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 20526355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).