(1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C16H18N2O5 — CID 7082104

IUPAC(1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C(=O)Nc3ccccc3[N+](=O)[O-])CC[C@]1(C)C(=O)O2
InChIInChI=1S/C16H18N2O5/c1-14(2)15(3)8-9-16(14,23-13(15)20)12(19)17-10-6-4-5-7-11(10)18(21)22/h4-7H,8-9H2,1-3H3,(H,17,19)/t15-,16+/m1/s1
InChIKeyXXWHHFVELSAZAJ-CVEARBPZSA-N
MW318.33 g/mol
LogP2.66
Rot. Bonds3

About (1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 7082104) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is (1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID7082104
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name(1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C(=O)Nc3ccccc3[N+](=O)[O-])CC[C@]1(C)C(=O)O2
InChIInChI=1S/C16H18N2O5/c1-14(2)15(3)8-9-16(14,23-13(15)20)12(19)17-10-6-4-5-7-11(10)18(21)22/h4-7H,8-9H2,1-3H3,(H,17,19)/t15-,16+/m1/s1
InChIKeyXXWHHFVELSAZAJ-CVEARBPZSA-N
XLogP2.66
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.66
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

N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2898348
(1R,4R)-N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558828
(1R,4R)-N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6555092
N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide
CID 163125569
2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
CID 19154635
(1R,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 1326734
(1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98085965
(1R,4S)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 1236888
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98152064
4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 4711250
3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4905308
(1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 40637214

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 7082104) is (1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C(=O)Nc3ccccc3[N+](=O)[O-])CC[C@]1(C)C(=O)O2.
What is the InChIKey of (1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is XXWHHFVELSAZAJ-CVEARBPZSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-14(2)15(3)8-9-16(14,23-13(15)20)12(19)17-10-6-4-5-7-11(10)18(21)22/h4-7H,8-9H2,1-3H3,(H,17,19)/t15-,16+/m1/s1.
What are the key properties of (1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 318.33 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 7082104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).