benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H20N2O5S — CID 18635248

IUPACbenzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CC(=O)N[C@@H]1C(=O)N2[C@@H]1S(=O)C(C)(C)[C@@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O5S/c1-4-12(21)19-13-15(22)20-14(18(2,3)26(24)16(13)20)17(23)25-10-11-8-6-5-7-9-11/h4-9,13-14,16H,1,10H2,2-3H3,(H,19,21)/t13-,14+,16-,26?/m1/s1
InChIKeyAYYQZNOLDBPVQQ-LFUYAIOASA-N
MW376.43 g/mol
LogP0.48
Rot. Bonds5

About benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 18635248) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID18635248
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namebenzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CC(=O)N[C@@H]1C(=O)N2[C@@H]1S(=O)C(C)(C)[C@@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O5S/c1-4-12(21)19-13-15(22)20-14(18(2,3)26(24)16(13)20)17(23)25-10-11-8-6-5-7-9-11/h4-9,13-14,16H,1,10H2,2-3H3,(H,19,21)/t13-,14+,16-,26?/m1/s1
InChIKeyAYYQZNOLDBPVQQ-LFUYAIOASA-N
XLogP0.48
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (2S,4S,5S,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98159171
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67928276
(4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10941074
1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22794439
benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 56609994
(4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54566790
(4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22817423
methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88813333
(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 100913841
benzyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566073
benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665
(4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610277

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 18635248) is benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CC(=O)N[C@@H]1C(=O)N2[C@@H]1S(=O)C(C)(C)[C@@H]2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is AYYQZNOLDBPVQQ-LFUYAIOASA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-4-12(21)19-13-15(22)20-14(18(2,3)26(24)16(13)20)17(23)25-10-11-8-6-5-7-9-11/h4-9,13-14,16H,1,10H2,2-3H3,(H,19,21)/t13-,14+,16-,26?/m1/s1.
What are the key properties of benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 18635248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).