(1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C16H21FN2O3 — CID 124742939

IUPAC(1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCN(Cc1c(F)cccc1[N+](=O)[O-])[C@@H]1[C@@H]2CCO[C@H]2C1(C)C
InChIInChI=1S/C16H21FN2O3/c1-16(2)14(10-7-8-22-15(10)16)18(3)9-11-12(17)5-4-6-13(11)19(20)21/h4-6,10,14-15H,7-9H2,1-3H3/t10-,14+,15+/m0/s1
InChIKeyYKIIOOPNJZXZSB-COLVAYQJSA-N
MW308.35 g/mol
LogP2.98
Rot. Bonds4

About (1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

(1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 124742939) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is (1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name(1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID124742939
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCN(Cc1c(F)cccc1[N+](=O)[O-])[C@@H]1[C@@H]2CCO[C@H]2C1(C)C
InChIInChI=1S/C16H21FN2O3/c1-16(2)14(10-7-8-22-15(10)16)18(3)9-11-12(17)5-4-6-13(11)19(20)21/h4-6,10,14-15H,7-9H2,1-3H3/t10-,14+,15+/m0/s1
InChIKeyYKIIOOPNJZXZSB-COLVAYQJSA-N
XLogP2.98
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
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-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 99706441
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
N,N'-bis(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,N'-dimethylethane-1,2-diamine
CID 102558002
7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863148
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine
CID 133340148
1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 56805798
(1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane
CID 99697810
(Z)-N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 129423631
4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol
CID 111488546
(1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 124857135
N-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 75504720
8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 64865386

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of (1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 124742939) is (1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for (1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for (1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CN(Cc1c(F)cccc1[N+](=O)[O-])[C@@H]1[C@@H]2CCO[C@H]2C1(C)C.
What is the InChIKey of (1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is YKIIOOPNJZXZSB-COLVAYQJSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-16(2)14(10-7-8-22-15(10)16)18(3)9-11-12(17)5-4-6-13(11)19(20)21/h4-6,10,14-15H,7-9H2,1-3H3/t10-,14+,15+/m0/s1.
What are the key properties of (1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
(1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 308.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 124742939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).