(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate

C16H20N2O5S — CID 14460289

IUPAC(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate
SMILESCC(C)(C)SC1CC(=O)N1CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O5S/c1-16(2,3)24-14-8-13(19)17(14)9-15(20)23-10-11-4-6-12(7-5-11)18(21)22/h4-7,14H,8-10H2,1-3H3
InChIKeyHQUBCZFFFBLNRZ-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.73
Rot. Bonds6

About (4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate

(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate (PubChem CID 14460289) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate
PubChem CID14460289
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate
SMILESCC(C)(C)SC1CC(=O)N1CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O5S/c1-16(2,3)24-14-8-13(19)17(14)9-15(20)23-10-11-4-6-12(7-5-11)18(21)22/h4-7,14H,8-10H2,1-3H3
InChIKeyHQUBCZFFFBLNRZ-UHFFFAOYSA-N
XLogP2.73
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate
CID 14460323
(4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate
CID 14050377
(4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 9011182
(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 9116815
(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
CID 88807625
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
(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-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate
CID 70432506
(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139039887
(4-nitrophenyl)methyl 7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 71440463

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate (CID 14460289) is (4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate is CC(C)(C)SC1CC(=O)N1CC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate?
The InChIKey is HQUBCZFFFBLNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-16(2,3)24-14-8-13(19)17(14)9-15(20)23-10-11-4-6-12(7-5-11)18(21)22/h4-7,14H,8-10H2,1-3H3.
What are the key properties of (4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate?
(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate has a molecular weight of 352.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate is sourced from PubChem (CID 14460289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).