methyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate

C15H16N2O7S — CID 9008292

IUPACmethyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)CCS1
InChIInChI=1S/C15H16N2O7S/c1-23-15(20)12-8-16(6-7-25-12)13(18)9-24-14(19)10-2-4-11(5-3-10)17(21)22/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyGYJFOTUWEFGBKV-LBPRGKRZSA-N
MW368.37 g/mol
LogP0.87
Rot. Bonds5

About methyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate (PubChem CID 9008292) has the molecular formula C15H16N2O7S and a molecular weight of 368.37 g/mol. Its IUPAC name is methyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate
PubChem CID9008292
Molecular FormulaC15H16N2O7S
Molecular Weight368.37 g/mol
Exact Mass368.07
IUPAC Namemethyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)CCS1
InChIInChI=1S/C15H16N2O7S/c1-23-15(20)12-8-16(6-7-25-12)13(18)9-24-14(19)10-2-4-11(5-3-10)17(21)22/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyGYJFOTUWEFGBKV-LBPRGKRZSA-N
XLogP0.87
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate
CID 8577409
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2502123
methyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate
CID 9084177
methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate
CID 9084216
1-O-methyl 3-O-(2-oxo-2-piperidin-1-ylethyl) 5-nitrobenzene-1,3-dicarboxylate
CID 2356135
(4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate
CID 150134930
methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9084195
2-oxobutyl 4-nitrobenzoate
CID 121296257
3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617878
methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 7716952
methyl 1-[2-[4-(cyclopropylamino)-3-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 7649852

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate (CID 9008292) is methyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)CCS1.
What is the InChIKey of methyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate?
The InChIKey is GYJFOTUWEFGBKV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N2O7S/c1-23-15(20)12-8-16(6-7-25-12)13(18)9-24-14(19)10-2-4-11(5-3-10)17(21)22/h2-5,12H,6-9H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate has a molecular weight of 368.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9008292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).