(2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine

C16H18N2O3S — CID 95372050

IUPAC(2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine
SMILESC[C@@H]1CN(Cc2csc([N+](=O)[O-])c2)C[C@H](c2ccccc2)O1
InChIInChI=1S/C16H18N2O3S/c1-12-8-17(9-13-7-16(18(19)20)22-11-13)10-15(21-12)14-5-3-2-4-6-14/h2-7,11-12,15H,8-10H2,1H3/t12-,15-/m1/s1
InChIKeyIDIFVISGSORTQY-IUODEOHRSA-N
MW318.40 g/mol
LogP3.62
Rot. Bonds4

About (2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine

(2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine (PubChem CID 95372050) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine.

Molecular Properties

Compound Name(2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine
PubChem CID95372050
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine
SMILESC[C@@H]1CN(Cc2csc([N+](=O)[O-])c2)C[C@H](c2ccccc2)O1
InChIInChI=1S/C16H18N2O3S/c1-12-8-17(9-13-7-16(18(19)20)22-11-13)10-15(21-12)14-5-3-2-4-6-14/h2-7,11-12,15H,8-10H2,1H3/t12-,15-/m1/s1
InChIKeyIDIFVISGSORTQY-IUODEOHRSA-N
XLogP3.62
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine?
The IUPAC name of (2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine (CID 95372050) is (2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine.
What is the SMILES notation for (2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine?
The canonical SMILES for (2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine is C[C@@H]1CN(Cc2csc([N+](=O)[O-])c2)C[C@H](c2ccccc2)O1.
What is the InChIKey of (2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine?
The InChIKey is IDIFVISGSORTQY-IUODEOHRSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-12-8-17(9-13-7-16(18(19)20)22-11-13)10-15(21-12)14-5-3-2-4-6-14/h2-7,11-12,15H,8-10H2,1H3/t12-,15-/m1/s1.
What are the key properties of (2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine?
(2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine has a molecular weight of 318.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine is sourced from PubChem (CID 95372050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).