(4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

C17H20N2O6 — CID 7396088

IUPAC(4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
SMILESCC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O6/c1-16(2)10-17(7-8-24-16)13(9-14(20)25-17)15(21)18-11-3-5-12(6-4-11)19(22)23/h3-6,13H,7-10H2,1-2H3,(H,18,21)/t13-,17-/m0/s1
InChIKeyVUCQBYFAJRXTHE-GUYCJALGSA-N
MW348.36 g/mol
LogP2.42
Rot. Bonds3

About (4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

(4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide (PubChem CID 7396088) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name(4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
PubChem CID7396088
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
SMILESCC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O6/c1-16(2)10-17(7-8-24-16)13(9-14(20)25-17)15(21)18-11-3-5-12(6-4-11)19(22)23/h3-6,13H,7-10H2,1-2H3,(H,18,21)/t13-,17-/m0/s1
InChIKeyVUCQBYFAJRXTHE-GUYCJALGSA-N
XLogP2.42
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
The IUPAC name of (4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide (CID 7396088) is (4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for (4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for (4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide is CC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
The InChIKey is VUCQBYFAJRXTHE-GUYCJALGSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-16(2)10-17(7-8-24-16)13(9-14(20)25-17)15(21)18-11-3-5-12(6-4-11)19(22)23/h3-6,13H,7-10H2,1-2H3,(H,18,21)/t13-,17-/m0/s1.
What are the key properties of (4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
(4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide has a molecular weight of 348.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 7396088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).