N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

C16H21N3O4 — CID 71916006

IUPACN-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)N1CCOC2(CCCC2)C1
InChIInChI=1S/C16H21N3O4/c20-15(17-11-13-4-3-5-14(10-13)19(21)22)18-8-9-23-16(12-18)6-1-2-7-16/h3-5,10H,1-2,6-9,11-12H2,(H,17,20)
InChIKeyVMFARAUQMNHPMU-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.45
Rot. Bonds3

About N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide (PubChem CID 71916006) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
PubChem CID71916006
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC NameN-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)N1CCOC2(CCCC2)C1
InChIInChI=1S/C16H21N3O4/c20-15(17-11-13-4-3-5-14(10-13)19(21)22)18-8-9-23-16(12-18)6-1-2-7-16/h3-5,10H,1-2,6-9,11-12H2,(H,17,20)
InChIKeyVMFARAUQMNHPMU-UHFFFAOYSA-N
XLogP2.45
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 97234226
N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 97234225
1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032292
(2S)-2-ethyl-2-methyl-N-[(4-nitrophenyl)methyl]morpholine-4-carboxamide
CID 99857598
N-[3-(aminomethyl)phenyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 74236074
(2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide
CID 97071301
(2R)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide
CID 97071302
N-benzyl-2,2-dimethylmorpholine-4-carboxamide
CID 38286944
(2R)-1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923149
(2S)-2-ethyl-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylmorpholine-4-carboxamide
CID 99824406
N-[2-(difluoromethoxy)-5-nitrophenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide
CID 99710862
N-[(2-oxo-1H-quinolin-4-yl)methyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide
CID 86771105

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide?
The IUPAC name of N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide (CID 71916006) is N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide is O=C(NCc1cccc([N+](=O)[O-])c1)N1CCOC2(CCCC2)C1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide?
The InChIKey is VMFARAUQMNHPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c20-15(17-11-13-4-3-5-14(10-13)19(21)22)18-8-9-23-16(12-18)6-1-2-7-16/h3-5,10H,1-2,6-9,11-12H2,(H,17,20).
What are the key properties of N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide?
N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide is sourced from PubChem (CID 71916006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).