(4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate

C14H16N2O6S — CID 14050377

IUPAC(4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate
SMILESCCSC1CC(=O)N1C(O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O6S/c1-2-23-12-7-11(17)15(12)13(18)14(19)22-8-9-3-5-10(6-4-9)16(20)21/h3-6,12-13,18H,2,7-8H2,1H3
InChIKeyIEFPFIARRXGQJC-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.27
Rot. Bonds7

About (4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate

(4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate (PubChem CID 14050377) has the molecular formula C14H16N2O6S and a molecular weight of 340.36 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate
PubChem CID14050377
Molecular FormulaC14H16N2O6S
Molecular Weight340.36 g/mol
Exact Mass340.07
IUPAC Name(4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate
SMILESCCSC1CC(=O)N1C(O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O6S/c1-2-23-12-7-11(17)15(12)13(18)14(19)22-8-9-3-5-10(6-4-9)16(20)21/h3-6,12-13,18H,2,7-8H2,1H3
InChIKeyIEFPFIARRXGQJC-UHFFFAOYSA-N
XLogP1.27
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.27
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 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
CID 88807625
(4-nitrophenyl)methyl (E)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611304
(4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate
CID 88697364
(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate
CID 14460289
(4-nitrophenyl)methyl 3-(2-ethoxyethylsulfanyl)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-4-oxopent-2-enoate
CID 70417023
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 88649506
(4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate
CID 14460323
(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 87889537
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl 6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525762

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate?
The IUPAC name of (4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate (CID 14050377) is (4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate is CCSC1CC(=O)N1C(O)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate?
The InChIKey is IEFPFIARRXGQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S/c1-2-23-12-7-11(17)15(12)13(18)14(19)22-8-9-3-5-10(6-4-9)16(20)21/h3-6,12-13,18H,2,7-8H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate?
(4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate has a molecular weight of 340.36 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate is sourced from PubChem (CID 14050377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).