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

C21H19N3O6S — CID 139675440

IUPAC(4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C[C@@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)S[C@H]12
InChIInChI=1S/C21H19N3O6S/c25-17(10-13-4-2-1-3-5-13)22-18-19(26)23-11-16(31-20(18)23)21(27)30-12-14-6-8-15(9-7-14)24(28)29/h1-9,16,18,20H,10-12H2,(H,22,25)/t16-,18+,20+/m0/s1
InChIKeyYYYWZLFAPMGSFB-ILZDJORESA-N
MW441.47 g/mol
LogP1.65
Rot. Bonds7

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

(4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 139675440) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID139675440
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name(4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C[C@@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)S[C@H]12
InChIInChI=1S/C21H19N3O6S/c25-17(10-13-4-2-1-3-5-13)22-18-19(26)23-11-16(31-20(18)23)21(27)30-12-14-6-8-15(9-7-14)24(28)29/h1-9,16,18,20H,10-12H2,(H,22,25)/t16-,18+,20+/m0/s1
InChIKeyYYYWZLFAPMGSFB-ILZDJORESA-N
XLogP1.65
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (6R)-3-bromo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70406018
(4-nitrophenyl)methyl (3R,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675474
(4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70425352
(4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide
CID 139772229
(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 87889537
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
O-[(4-nitrophenyl)methyl] (6R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 131716168
(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88646116
(4-nitrophenyl)methyl 3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 20527715
(4-nitrophenyl)methyl (6S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54079747
(4-nitrophenyl)methyl (6R)-3-(dimethylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632488
(4-nitrophenyl)methyl (6R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70559791

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 139675440) is (4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C[C@@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)S[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is YYYWZLFAPMGSFB-ILZDJORESA-N. The full InChI is InChI=1S/C21H19N3O6S/c25-17(10-13-4-2-1-3-5-13)22-18-19(26)23-11-16(31-20(18)23)21(27)30-12-14-6-8-15(9-7-14)24(28)29/h1-9,16,18,20H,10-12H2,(H,22,25)/t16-,18+,20+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
(4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 139675440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).