(2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide

C17H19N3O5 — CID 97071301

IUPAC(2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide
SMILESCc1ccc([C@@H]2CN(C(=O)NCc3cccc([N+](=O)[O-])c3)CCO2)o1
InChIInChI=1S/C17H19N3O5/c1-12-5-6-15(25-12)16-11-19(7-8-24-16)17(21)18-10-13-3-2-4-14(9-13)20(22)23/h2-6,9,16H,7-8,10-11H2,1H3,(H,18,21)/t16-/m0/s1
InChIKeyKAOHHWXMKSDIKK-INIZCTEOSA-N
MW345.36 g/mol
LogP2.78
Rot. Bonds4

About (2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide

(2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide (PubChem CID 97071301) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is (2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name(2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide
PubChem CID97071301
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name(2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide
SMILESCc1ccc([C@@H]2CN(C(=O)NCc3cccc([N+](=O)[O-])c3)CCO2)o1
InChIInChI=1S/C17H19N3O5/c1-12-5-6-15(25-12)16-11-19(7-8-24-16)17(21)18-10-13-3-2-4-14(9-13)20(22)23/h2-6,9,16H,7-8,10-11H2,1H3,(H,18,21)/t16-/m0/s1
InChIKeyKAOHHWXMKSDIKK-INIZCTEOSA-N
XLogP2.78
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.78
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

(2R)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide
CID 97071302
N-(1H-indol-2-ylmethyl)-2-(5-methylfuran-2-yl)morpholine-4-carboxamide
CID 75389166
1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032292
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(5-methylfuran-2-yl)morpholine-4-carboxamide
CID 75432430
(2S)-2-(5-methylfuran-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine-4-carboxamide
CID 97242314
N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 71916006
(2S)-N-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methylphenyl)morpholine-4-carboxamide
CID 95934151
(2S)-N-(3-nitrophenyl)-2-phenylmorpholine-4-carboxamide
CID 32840083
N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(5-methylfuran-2-yl)morpholine-4-carboxamide
CID 109398792
[2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone
CID 121134777
N',3-dimethyl-N-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 111144184
(2R)-2-(5-methylfuran-2-yl)-N-[3-[(R)-methylsulfinyl]phenyl]morpholine-4-carboxamide
CID 97242640

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide?
The IUPAC name of (2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide (CID 97071301) is (2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide.
What is the SMILES notation for (2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide?
The canonical SMILES for (2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide is Cc1ccc([C@@H]2CN(C(=O)NCc3cccc([N+](=O)[O-])c3)CCO2)o1.
What is the InChIKey of (2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide?
The InChIKey is KAOHHWXMKSDIKK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-12-5-6-15(25-12)16-11-19(7-8-24-16)17(21)18-10-13-3-2-4-14(9-13)20(22)23/h2-6,9,16H,7-8,10-11H2,1H3,(H,18,21)/t16-/m0/s1.
What are the key properties of (2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide?
(2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide has a molecular weight of 345.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide is sourced from PubChem (CID 97071301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).