(4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H22N4O5S — CID 70542895

IUPAC(4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCN(C)/C=N/[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(C)(C)S[C@H]12
InChIInChI=1S/C18H22N4O5S/c1-18(2)14(21-15(23)13(16(21)28-18)19-10-20(3)4)17(24)27-9-11-5-7-12(8-6-11)22(25)26/h5-8,10,13-14,16H,9H2,1-4H3/b19-10+/t13-,14?,16-/m1/s1
InChIKeyJWMMFIJOZQNBNJ-IRBHJIDLSA-N
MW406.46 g/mol
LogP1.66
Rot. Bonds6

About (4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70542895) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70542895
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name(4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCN(C)/C=N/[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(C)(C)S[C@H]12
InChIInChI=1S/C18H22N4O5S/c1-18(2)14(21-15(23)13(16(21)28-18)19-10-20(3)4)17(24)27-9-11-5-7-12(8-6-11)22(25)26/h5-8,10,13-14,16H,9H2,1-4H3/b19-10+/t13-,14?,16-/m1/s1
InChIKeyJWMMFIJOZQNBNJ-IRBHJIDLSA-N
XLogP1.66
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
(4-nitrophenyl)methyl (2S,5R)-6-[(2-chloroacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70541015
(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13276384
(4-nitrophenyl)methyl (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22820563
(4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54437898
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22817955
(4-nitrophenyl)methyl (2S,5R)-6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98044954
(4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 21314184
benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54358261
(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10093822
(4-nitrophenyl)methyl (6R)-3-bromo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70406018

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70542895) is (4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CN(C)/C=N/[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(C)(C)S[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JWMMFIJOZQNBNJ-IRBHJIDLSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-18(2)14(21-15(23)13(16(21)28-18)19-10-20(3)4)17(24)27-9-11-5-7-12(8-6-11)22(25)26/h5-8,10,13-14,16H,9H2,1-4H3/b19-10+/t13-,14?,16-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70542895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).