ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate

C14H20N2O5S — CID 16756032

IUPACethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate
SMILESCCOC(=O)[C@H](N[S@](=O)C(C)(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5S/c1-5-21-13(17)12(15-22(20)14(2,3)4)10-7-6-8-11(9-10)16(18)19/h6-9,12,15H,5H2,1-4H3/t12-,22-/m1/s1
InChIKeyXQPGEYDFRVINBB-VERVWZFWSA-N
MW328.39 g/mol
LogP2.25
Rot. Bonds6

About ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate

ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate (PubChem CID 16756032) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate
PubChem CID16756032
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Nameethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate
SMILESCCOC(=O)[C@H](N[S@](=O)C(C)(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5S/c1-5-21-13(17)12(15-22(20)14(2,3)4)10-7-6-8-11(9-10)16(18)19/h6-9,12,15H,5H2,1-4H3/t12-,22-/m1/s1
InChIKeyXQPGEYDFRVINBB-VERVWZFWSA-N
XLogP2.25
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl (2R)-2-(tert-butylsulfinylamino)-2-(3-nitrophenyl)acetate
CID 102471394
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-phenylacetate
CID 15850589
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
CID 102471388
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
ethyl 5-amino-5-(3-nitrophenyl)pentanoate
CID 82367096
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
CID 54208545
2-(3-nitrophenyl)pentanamide
CID 142403572
N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-nitrophenyl)propanamide
CID 106592029
3-[1-(3-nitrophenyl)butylamino]propanamide
CID 43553174

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate?
The IUPAC name of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate (CID 16756032) is ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate.
What is the SMILES notation for ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate?
The canonical SMILES for ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate is CCOC(=O)[C@H](N[S@](=O)C(C)(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate?
The InChIKey is XQPGEYDFRVINBB-VERVWZFWSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-5-21-13(17)12(15-22(20)14(2,3)4)10-7-6-8-11(9-10)16(18)19/h6-9,12,15H,5H2,1-4H3/t12-,22-/m1/s1.
What are the key properties of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate?
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate has a molecular weight of 328.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate is sourced from PubChem (CID 16756032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).