(4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate

C18H21ClN2O6S — CID 88697364

IUPAC(4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate
SMILESCCCCCC(=O)S[C@@H]1CC(=O)N1C(Cl)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21ClN2O6S/c1-2-3-4-5-16(23)28-15-10-14(22)20(15)17(19)18(24)27-11-12-6-8-13(9-7-12)21(25)26/h6-9,15,17H,2-5,10-11H2,1H3/t15-,17?/m1/s1
InChIKeyCZDFYMXIZNUJSS-LDCVWXEPSA-N
MW428.89 g/mol
LogP3.60
Rot. Bonds10

About (4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate

(4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate (PubChem CID 88697364) has the molecular formula C18H21ClN2O6S and a molecular weight of 428.89 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate
PubChem CID88697364
Molecular FormulaC18H21ClN2O6S
Molecular Weight428.89 g/mol
Exact Mass428.08
IUPAC Name(4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate
SMILESCCCCCC(=O)S[C@@H]1CC(=O)N1C(Cl)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21ClN2O6S/c1-2-3-4-5-16(23)28-15-10-14(22)20(15)17(19)18(24)27-11-12-6-8-13(9-7-12)21(25)26/h6-9,15,17H,2-5,10-11H2,1H3/t15-,17?/m1/s1
InChIKeyCZDFYMXIZNUJSS-LDCVWXEPSA-N
XLogP3.60
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate
CID 14050377
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate
CID 14460289
methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate
CID 88696791
(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
CID 88807625
(4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate
CID 14460323
(4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 88798127
(4-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845464
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (E)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611304
(4-nitrophenyl)methyl 2-[(2S)-2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88697185
(4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57188267

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate (CID 88697364) is (4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate is CCCCCC(=O)S[C@@H]1CC(=O)N1C(Cl)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate?
The InChIKey is CZDFYMXIZNUJSS-LDCVWXEPSA-N. The full InChI is InChI=1S/C18H21ClN2O6S/c1-2-3-4-5-16(23)28-15-10-14(22)20(15)17(19)18(24)27-11-12-6-8-13(9-7-12)21(25)26/h6-9,15,17H,2-5,10-11H2,1H3/t15-,17?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate?
(4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate has a molecular weight of 428.89 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 88697364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).