(4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate

C13H16N2O5S — CID 150134930

IUPAC(4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CCSC(CO)C1
InChIInChI=1S/C13H16N2O5S/c16-8-12-7-14(5-6-21-12)13(17)20-9-10-1-3-11(4-2-10)15(18)19/h1-4,12,16H,5-9H2
InChIKeyFCAQQUVIGVOWEM-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.64
Rot. Bonds4

About (4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate

(4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate (PubChem CID 150134930) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate
PubChem CID150134930
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name(4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CCSC(CO)C1
InChIInChI=1S/C13H16N2O5S/c16-8-12-7-14(5-6-21-12)13(17)20-9-10-1-3-11(4-2-10)15(18)19/h1-4,12,16H,5-9H2
InChIKeyFCAQQUVIGVOWEM-UHFFFAOYSA-N
XLogP1.64
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
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 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate
CID 10745495
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440403
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10673368
(4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate
CID 54453615
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
(4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate
CID 142640262
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate (CID 150134930) is (4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)N1CCSC(CO)C1.
What is the InChIKey of (4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate?
The InChIKey is FCAQQUVIGVOWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c16-8-12-7-14(5-6-21-12)13(17)20-9-10-1-3-11(4-2-10)15(18)19/h1-4,12,16H,5-9H2.
What are the key properties of (4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate?
(4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate is sourced from PubChem (CID 150134930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).