ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

C15H17N3O6S — CID 41475439

IUPACethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@H]1CS[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1
InChIInChI=1S/C15H17N3O6S/c1-2-24-15(21)10-8-25-12(14(20)17-10)7-13(19)16-9-5-3-4-6-11(9)18(22)23/h3-6,10,12H,2,7-8H2,1H3,(H,16,19)(H,17,20)/t10-,12+/m1/s1
InChIKeyHJZHUEFYVPVNKF-PWSUYJOCSA-N
MW367.38 g/mol
LogP1.09
Rot. Bonds6

About ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (PubChem CID 41475439) has the molecular formula C15H17N3O6S and a molecular weight of 367.38 g/mol. Its IUPAC name is ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
PubChem CID41475439
Molecular FormulaC15H17N3O6S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Nameethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@H]1CS[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1
InChIInChI=1S/C15H17N3O6S/c1-2-24-15(21)10-8-25-12(14(20)17-10)7-13(19)16-9-5-3-4-6-11(9)18(22)23/h3-6,10,12H,2,7-8H2,1H3,(H,16,19)(H,17,20)/t10-,12+/m1/s1
InChIKeyHJZHUEFYVPVNKF-PWSUYJOCSA-N
XLogP1.09
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 51.09
H-Bond Donors ≤ 52
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

ethyl (3S,6R)-6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281831
(3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 7858451
ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475275
(3R,6R)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 7858446
(3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 7858448
ethyl 6-[2-(2,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 17190509
ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281835
ethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41002398
ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281827
ethyl (3S,6S)-6-[2-(3-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281841
ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41287011
(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101775

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (CID 41475439) is ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is CCOC(=O)[C@H]1CS[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1.
What is the InChIKey of ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The InChIKey is HJZHUEFYVPVNKF-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H17N3O6S/c1-2-24-15(21)10-8-25-12(14(20)17-10)7-13(19)16-9-5-3-4-6-11(9)18(22)23/h3-6,10,12H,2,7-8H2,1H3,(H,16,19)(H,17,20)/t10-,12+/m1/s1.
What are the key properties of ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 41475439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).