N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide

C18H25N3O4 — CID 124866382

IUPACN-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide
SMILESCN(CC(=O)N(C)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O4/c1-18(2)16(12-9-10-25-17(12)18)20(4)15(22)11-19(3)13-7-5-6-8-14(13)21(23)24/h5-8,12,16-17H,9-11H2,1-4H3/t12-,16+,17+/m0/s1
InChIKeyUFUPENVUFDEGIC-JCURWCKSSA-N
MW347.42 g/mol
LogP2.30
Rot. Bonds5

About N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide

N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide (PubChem CID 124866382) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide
PubChem CID124866382
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC NameN-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide
SMILESCN(CC(=O)N(C)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O4/c1-18(2)16(12-9-10-25-17(12)18)20(4)15(22)11-19(3)13-7-5-6-8-14(13)21(23)24/h5-8,12,16-17H,9-11H2,1-4H3/t12-,16+,17+/m0/s1
InChIKeyUFUPENVUFDEGIC-JCURWCKSSA-N
XLogP2.30
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.30
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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Related Compounds

N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 99706441
(1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 124742939
2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid
CID 119206374
7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863148
N-methyl-2-(N-methyl-2-nitroanilino)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 71994872
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide
CID 129427344
N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide
CID 111477726
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide
CID 99810174
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine
CID 133340148
3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide
CID 102554677
3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide
CID 95635233
N-(1-amino-2-methylpropan-2-yl)-2-(N-methyl-2-nitroanilino)acetamide
CID 119523219

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide?
The IUPAC name of N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide (CID 124866382) is N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide.
What is the SMILES notation for N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide?
The canonical SMILES for N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide is CN(CC(=O)N(C)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide?
The InChIKey is UFUPENVUFDEGIC-JCURWCKSSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-18(2)16(12-9-10-25-17(12)18)20(4)15(22)11-19(3)13-7-5-6-8-14(13)21(23)24/h5-8,12,16-17H,9-11H2,1-4H3/t12-,16+,17+/m0/s1.
What are the key properties of N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide?
N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide has a molecular weight of 347.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide is sourced from PubChem (CID 124866382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).